Molecule SMILES: CC1CC=CN(C)C1=O
Rotational constants A, B, C (GHz): 2.28976, 1.72281, 1.02428
Dipole moment mu (Debye): 2.719
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1186.5187
Zero-point vibrational energy (Hartree): 0.171562
Internal energy at 0 K (Hartree): -403.205892
Internal energy at 298.15 K (Hartree): -403.196786
Enthalpy at 298.15 K (Hartree): -403.195842
Free energy at 298.15 K (Hartree): -403.239814
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -1962.248880905
Atomization energy at 298.15 K (kcal/mol): -1974.310231394
Atomization enthalpy at 298.15 K (kcal/mol): -1985.572135417
Atomization free energy at 298.15 K (kcal/mol): -1827.2867552211