Molecule SMILES: CC1C2CN2CC1=O
Rotational constants A, B, C (GHz): 3.03151, 2.29227, 1.53162
Dipole moment mu (Debye): 1.8404
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 850.0809
Zero-point vibrational energy (Hartree): 0.142749
Internal energy at 0 K (Hartree): -363.86551
Internal energy at 298.15 K (Hartree): -363.858287
Enthalpy at 298.15 K (Hartree): -363.857343
Free energy at 298.15 K (Hartree): -363.896918
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1652.846783329
Atomization energy at 298.15 K (kcal/mol): -1663.4234475241
Atomization enthalpy at 298.15 K (kcal/mol): -1672.906991041
Atomization free energy at 298.15 K (kcal/mol): -1538.8051801961