Molecule SMILES: CC1C([NH3+])CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.31661, 1.36438, 1.2917
Dipole moment mu (Debye): 6.6048
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1122.4899
Zero-point vibrational energy (Hartree): 0.17219
Internal energy at 0 K (Hartree): -440.314951
Internal energy at 298.15 K (Hartree): -440.306168
Enthalpy at 298.15 K (Hartree): -440.305223
Free energy at 298.15 K (Hartree): -440.348148
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1894.0085321731
Atomization energy at 298.15 K (kcal/mol): -1906.2719405601
Atomization enthalpy at 298.15 K (kcal/mol): -1917.5332170741
Atomization free energy at 298.15 K (kcal/mol): -1758.3354387921