Molecule SMILES: CC1C[NH+](C)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.07918, 1.5484, 1.09486
Dipole moment mu (Debye): 4.9093
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1186.3492
Zero-point vibrational energy (Hartree): 0.170543
Internal energy at 0 K (Hartree): -440.306259
Internal energy at 298.15 K (Hartree): -440.296966
Enthalpy at 298.15 K (Hartree): -440.296021
Free energy at 298.15 K (Hartree): -440.340479
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1888.5542239451
Atomization energy at 298.15 K (kcal/mol): -1900.4976027421
Atomization enthalpy at 298.15 K (kcal/mol): -1911.758879256
Atomization free energy at 298.15 K (kcal/mol): -1753.5230722711