Molecule SMILES: CC1CC(=CN1)C(C)=O
Rotational constants A, B, C (GHz): 3.32711, 1.04826, 0.88339
Dipole moment mu (Debye): 4.4898
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1369.4905
Zero-point vibrational energy (Hartree): 0.170683
Internal energy at 0 K (Hartree): -403.191828
Internal energy at 298.15 K (Hartree): -403.182476
Enthalpy at 298.15 K (Hartree): -403.181532
Free energy at 298.15 K (Hartree): -403.226224
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1953.423594329
Atomization energy at 298.15 K (kcal/mol): -1965.3305776041
Atomization enthalpy at 298.15 K (kcal/mol): -1976.592481627
Atomization free energy at 298.15 K (kcal/mol): -1818.7589079111