Molecule SMILES: OC1(CC1CC=O)C#N
Rotational constants A, B, C (GHz): 4.06457, 0.78028, 0.74518
Dipole moment mu (Debye): 3.5854
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1490.0495
Zero-point vibrational energy (Hartree): 0.121523
Internal energy at 0 K (Hartree): -437.884206
Internal energy at 298.15 K (Hartree): -437.874904
Enthalpy at 298.15 K (Hartree): -437.87396
Free energy at 298.15 K (Hartree): -437.919278
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1624.3974077961
Atomization energy at 298.15 K (kcal/mol): -1632.780928036
Atomization enthalpy at 298.15 K (kcal/mol): -1641.670848039
Atomization free energy at 298.15 K (kcal/mol): -1516.642817334