Molecule SMILES: CC1CC=CN1C=O
Rotational constants A, B, C (GHz): 3.38717, 1.79359, 1.28848
Dipole moment mu (Debye): 3.9415
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 953.8901
Zero-point vibrational energy (Hartree): 0.143009
Internal energy at 0 K (Hartree): -363.904886
Internal energy at 298.15 K (Hartree): -363.897226
Enthalpy at 298.15 K (Hartree): -363.896282
Free energy at 298.15 K (Hartree): -363.937109
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1677.555577713
Atomization energy at 298.15 K (kcal/mol): -1687.858020475
Atomization enthalpy at 298.15 K (kcal/mol): -1697.341563992
Atomization free energy at 298.15 K (kcal/mol): -1564.0253944151