Molecule SMILES: [NH3+]C12CC(C1)(C2)C([O-])=O
Rotational constants A, B, C (GHz): 2.99696, 0.58001, 0.53199
Dipole moment mu (Debye): 1.8598
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 2072.5662
Zero-point vibrational energy (Hartree): 0.140871
Internal energy at 0 K (Hartree): -439.047566
Internal energy at 298.15 K (Hartree): -439.034418
Enthalpy at 298.15 K (Hartree): -439.033474
Free energy at 298.15 K (Hartree): -439.096256
Heat capacity at 298.15 K (cal/mol K): 38.764
Atomization energy at 0 K (kcal/mol): -1726.5646581221
Atomization energy at 298.15 K (kcal/mol): -1734.3118842361
Atomization enthalpy at 298.15 K (kcal/mol): -1744.3877962491
Atomization free energy at 298.15 K (kcal/mol): -1613.9845234501