Molecule SMILES: CC1C2CN1CC2=O
Rotational constants A, B, C (GHz): 4.16055, 1.75107, 1.61248
Dipole moment mu (Debye): 2.2355
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 857.5204
Zero-point vibrational energy (Hartree): 0.143886
Internal energy at 0 K (Hartree): -363.84349
Internal energy at 298.15 K (Hartree): -363.836773
Enthalpy at 298.15 K (Hartree): -363.835829
Free energy at 298.15 K (Hartree): -363.874111
Heat capacity at 298.15 K (cal/mol K): 26.677
Atomization energy at 0 K (kcal/mol): -1639.029035149
Atomization energy at 298.15 K (kcal/mol): -1649.923218898
Atomization enthalpy at 298.15 K (kcal/mol): -1659.406762415
Atomization free energy at 298.15 K (kcal/mol): -1524.4935824331