Molecule SMILES: CC1C[NH+](CC([O-])=O)C1
Rotational constants A, B, C (GHz): 4.1149, 0.83444, 0.78121
Dipole moment mu (Debye): 5.5112
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1508.1145
Zero-point vibrational energy (Hartree): 0.17078
Internal energy at 0 K (Hartree): -440.302072
Internal energy at 298.15 K (Hartree): -440.292932
Enthalpy at 298.15 K (Hartree): -440.291988
Free energy at 298.15 K (Hartree): -440.336823
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1885.9268437621
Atomization energy at 298.15 K (kcal/mol): -1897.9662314361
Atomization enthalpy at 298.15 K (kcal/mol): -1909.228135459
Atomization free energy at 298.15 K (kcal/mol): -1751.228899367