Molecule SMILES: OC1(C#N)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.8777, 1.12594, 1.11536
Dipole moment mu (Debye): 1.6344
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1093.0339
Zero-point vibrational energy (Hartree): 0.099608
Internal energy at 0 K (Hartree): -436.676211
Internal energy at 298.15 K (Hartree): -436.668359
Enthalpy at 298.15 K (Hartree): -436.667415
Free energy at 298.15 K (Hartree): -436.708639
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1494.2212932551
Atomization energy at 298.15 K (kcal/mol): -1501.737596057
Atomization enthalpy at 298.15 K (kcal/mol): -1509.44152405
Atomization free energy at 298.15 K (kcal/mol): -1398.178530769