Molecule SMILES: OC1C2CC1(C#N)C2=O
Rotational constants A, B, C (GHz): 2.04162, 1.83764, 1.18082
Dipole moment mu (Debye): 5.802
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1021.6711
Zero-point vibrational energy (Hartree): 0.100639
Internal energy at 0 K (Hartree): -436.654608
Internal energy at 298.15 K (Hartree): -436.646884
Enthalpy at 298.15 K (Hartree): -436.64594
Free energy at 298.15 K (Hartree): -436.686873
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1480.6652163281
Atomization energy at 298.15 K (kcal/mol): -1488.261840282
Atomization enthalpy at 298.15 K (kcal/mol): -1495.965768275
Atomization free energy at 298.15 K (kcal/mol): -1384.5201698751