Molecule SMILES: OC12CC(C1C#N)C2=O
Rotational constants A, B, C (GHz): 3.18907, 1.32793, 1.1436
Dipole moment mu (Debye): 2.2239
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1043.4207
Zero-point vibrational energy (Hartree): 0.100183
Internal energy at 0 K (Hartree): -436.658905
Internal energy at 298.15 K (Hartree): -436.651064
Enthalpy at 298.15 K (Hartree): -436.650119
Free energy at 298.15 K (Hartree): -436.69133
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1483.3616225011
Atomization energy at 298.15 K (kcal/mol): -1490.884827902
Atomization enthalpy at 298.15 K (kcal/mol): -1498.588128386
Atomization free energy at 298.15 K (kcal/mol): -1387.3169774881