Molecule SMILES: [NH3+]C1(C2CC1C2)C([O-])=O
Rotational constants A, B, C (GHz): 2.89229, 1.57075, 1.20528
Dipole moment mu (Debye): 4.8787
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1042.902
Zero-point vibrational energy (Hartree): 0.149446
Internal energy at 0 K (Hartree): -439.059303
Internal energy at 298.15 K (Hartree): -439.051644
Enthalpy at 298.15 K (Hartree): -439.0507
Free energy at 298.15 K (Hartree): -439.091531
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1733.9297312551
Atomization energy at 298.15 K (kcal/mol): -1745.1213542701
Atomization enthalpy at 298.15 K (kcal/mol): -1755.1972662831
Atomization free energy at 298.15 K (kcal/mol): -1611.0195434251