Molecule SMILES: OC12CC1C1(CN1)C2=O
Rotational constants A, B, C (GHz): 2.8892, 1.50097, 1.18312
Dipole moment mu (Debye): 3.777
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1046.7845
Zero-point vibrational energy (Hartree): 0.123252
Internal energy at 0 K (Hartree): -437.832131
Internal energy at 298.15 K (Hartree): -437.823981
Enthalpy at 298.15 K (Hartree): -437.823037
Free energy at 298.15 K (Hartree): -437.864769
Heat capacity at 298.15 K (cal/mol K): 30.725
Atomization energy at 0 K (kcal/mol): -1591.7198766211
Atomization energy at 298.15 K (kcal/mol): -1600.826287229
Atomization enthalpy at 298.15 K (kcal/mol): -1609.716207232
Atomization free energy at 298.15 K (kcal/mol): -1482.4379292531