Molecule SMILES: CC1CN(C)C1C(C)=O
Rotational constants A, B, C (GHz): 2.0013, 1.52114, 1.04372
Dipole moment mu (Debye): 2.5929
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1258.5972
Zero-point vibrational energy (Hartree): 0.191557
Internal energy at 0 K (Hartree): -404.349048
Internal energy at 298.15 K (Hartree): -404.338699
Enthalpy at 298.15 K (Hartree): -404.337754
Free energy at 298.15 K (Hartree): -404.384967
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -2051.737939395
Atomization energy at 298.15 K (kcal/mol): -2064.7964016851
Atomization enthalpy at 298.15 K (kcal/mol): -2077.243670209
Atomization free energy at 298.15 K (kcal/mol): -1904.6579874121