Molecule SMILES: CC1C([NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 2.92784, 1.69472, 1.5165
Dipole moment mu (Debye): 6.4059
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 922.7366
Zero-point vibrational energy (Hartree): 0.143082
Internal energy at 0 K (Hartree): -401.023853
Internal energy at 298.15 K (Hartree): -401.015831
Enthalpy at 298.15 K (Hartree): -401.014887
Free energy at 298.15 K (Hartree): -401.056145
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1615.532588153
Atomization energy at 298.15 K (kcal/mol): -1625.6072451481
Atomization enthalpy at 298.15 K (kcal/mol): -1635.090788665
Atomization free energy at 298.15 K (kcal/mol): -1501.789679304