Molecule SMILES: CC1(CN1)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.54045, 1.37406, 1.02456
Dipole moment mu (Debye): 5.005
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1188.3665
Zero-point vibrational energy (Hartree): 0.159813
Internal energy at 0 K (Hartree): -456.353667
Internal energy at 298.15 K (Hartree): -456.344597
Enthalpy at 298.15 K (Hartree): -456.343653
Free energy at 298.15 K (Hartree): -456.388082
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1769.698999273
Atomization energy at 298.15 K (kcal/mol): -1780.8931323241
Atomization enthalpy at 298.15 K (kcal/mol): -1791.562040342
Atomization free energy at 298.15 K (kcal/mol): -1641.167585821