Molecule SMILES: CC1CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.93147, 2.243, 1.78186
Dipole moment mu (Debye): 3.4584
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 816.221
Zero-point vibrational energy (Hartree): 0.143862
Internal energy at 0 K (Hartree): -363.850921
Internal energy at 298.15 K (Hartree): -363.844032
Enthalpy at 298.15 K (Hartree): -363.843088
Free energy at 298.15 K (Hartree): -363.881802
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1643.6920545281
Atomization energy at 298.15 K (kcal/mol): -1654.4783067291
Atomization enthalpy at 298.15 K (kcal/mol): -1663.961850246
Atomization free energy at 298.15 K (kcal/mol): -1529.319754152