Molecule SMILES: CC1=CCN(C1=O)C
Rotational constants A, B, C (GHz): 3.48219, 1.94645, 1.27832
Dipole moment mu (Debye): 3.5978
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 955.6552
Zero-point vibrational energy (Hartree): 0.14223
Internal energy at 0 K (Hartree): -363.922949
Internal energy at 298.15 K (Hartree): -363.91468
Enthalpy at 298.15 K (Hartree): -363.913735
Free energy at 298.15 K (Hartree): -363.955684
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1688.89027278
Atomization energy at 298.15 K (kcal/mol): -1698.810562561
Atomization enthalpy at 298.15 K (kcal/mol): -1708.293478569
Atomization free energy at 298.15 K (kcal/mol): -1575.68137409