Molecule SMILES: OC1C2CC2(C#N)C1=O
Rotational constants A, B, C (GHz): 3.19132, 1.32442, 1.0448
Dipole moment mu (Debye): 4.5097
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1089.9029
Zero-point vibrational energy (Hartree): 0.100114
Internal energy at 0 K (Hartree): -436.679567
Internal energy at 298.15 K (Hartree): -436.671491
Enthalpy at 298.15 K (Hartree): -436.670546
Free energy at 298.15 K (Hartree): -436.71243
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1496.3272134591
Atomization energy at 298.15 K (kcal/mol): -1503.7029542451
Atomization enthalpy at 298.15 K (kcal/mol): -1511.406254729
Atomization free energy at 298.15 K (kcal/mol): -1400.557417388