Molecule SMILES: CC1C(C[NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 1.94376, 1.58375, 1.05957
Dipole moment mu (Debye): 6.2924
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1200.3204
Zero-point vibrational energy (Hartree): 0.171593
Internal energy at 0 K (Hartree): -440.307734
Internal energy at 298.15 K (Hartree): -440.298426
Enthalpy at 298.15 K (Hartree): -440.297481
Free energy at 298.15 K (Hartree): -440.342051
Heat capacity at 298.15 K (cal/mol K): 34.614
Atomization energy at 0 K (kcal/mol): -1889.4797997201
Atomization energy at 298.15 K (kcal/mol): -1901.4137658821
Atomization enthalpy at 298.15 K (kcal/mol): -1912.675042396
Atomization free energy at 298.15 K (kcal/mol): -1754.5095164191