Molecule SMILES: CC1C(=O)C2N(C)C12C
Rotational constants A, B, C (GHz): 1.99169, 1.53829, 1.40205
Dipole moment mu (Debye): 2.5976
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1112.2478
Zero-point vibrational energy (Hartree): 0.168456
Internal energy at 0 K (Hartree): -403.124809
Internal energy at 298.15 K (Hartree): -403.115246
Enthalpy at 298.15 K (Hartree): -403.114302
Free energy at 298.15 K (Hartree): -403.1587
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -1911.3685686581
Atomization energy at 298.15 K (kcal/mol): -1923.143147534
Atomization enthalpy at 298.15 K (kcal/mol): -1934.405051557
Atomization free energy at 298.15 K (kcal/mol): -1776.386990195