Molecule SMILES: CC1CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.78967, 2.30962, 1.66404
Dipole moment mu (Debye): 3.3417
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 837.5671
Zero-point vibrational energy (Hartree): 0.143573
Internal energy at 0 K (Hartree): -363.869628
Internal energy at 298.15 K (Hartree): -363.862415
Enthalpy at 298.15 K (Hartree): -363.861471
Free energy at 298.15 K (Hartree): -363.901009
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1655.430865391
Atomization energy at 298.15 K (kcal/mol): -1666.013804676
Atomization enthalpy at 298.15 K (kcal/mol): -1675.497348193
Atomization free energy at 298.15 K (kcal/mol): -1541.372319515