Molecule SMILES: [NH3+]C1C2CC(C12)C([O-])=O
Rotational constants A, B, C (GHz): 3.48834, 1.11542, 1.01072
Dipole moment mu (Debye): 16.3637
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.1604
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1287
Electronic spatial extent r2 (Bohr^2): 1202.7559
Zero-point vibrational energy (Hartree): 0.147882
Internal energy at 0 K (Hartree): -438.997483
Internal energy at 298.15 K (Hartree): -438.989119
Enthalpy at 298.15 K (Hartree): -438.988174
Free energy at 298.15 K (Hartree): -439.031035
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1695.1371248751
Atomization energy at 298.15 K (kcal/mol): -1705.8863540451
Atomization enthalpy at 298.15 K (kcal/mol): -1715.9616385491
Atomization free energy at 298.15 K (kcal/mol): -1573.0577589611