Molecule SMILES: CC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.82335, 3.15146, 2.06423
Dipole moment mu (Debye): 2.1085
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 649.5821
Zero-point vibrational energy (Hartree): 0.112905
Internal energy at 0 K (Hartree): -324.554067
Internal energy at 298.15 K (Hartree): -324.547542
Enthalpy at 298.15 K (Hartree): -324.546597
Free energy at 298.15 K (Hartree): -324.584366
Heat capacity at 298.15 K (cal/mol K): 24.025
Atomization energy at 0 K (kcal/mol): -1361.604168704
Atomization energy at 298.15 K (kcal/mol): -1369.95254844
Atomization enthalpy at 298.15 K (kcal/mol): -1377.657103942
Atomization free energy at 298.15 K (kcal/mol): -1269.364738267