Molecule SMILES: OC1(CC2CC1O2)C#N
Rotational constants A, B, C (GHz): 2.94635, 1.56265, 1.33685
Dipole moment mu (Debye): 2.5918
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 971.8651
Zero-point vibrational energy (Hartree): 0.12478
Internal energy at 0 K (Hartree): -437.866843
Internal energy at 298.15 K (Hartree): -437.859324
Enthalpy at 298.15 K (Hartree): -437.85838
Free energy at 298.15 K (Hartree): -437.898629
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1613.5019690291
Atomization energy at 298.15 K (kcal/mol): -1623.004337816
Atomization enthalpy at 298.15 K (kcal/mol): -1631.894257819
Atomization free energy at 298.15 K (kcal/mol): -1503.6853839931