Molecule SMILES: OC1CC(CC#N)C1O
Rotational constants A, B, C (GHz): 3.60502, 0.92645, 0.81524
Dipole moment mu (Debye): 4.4211
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1382.2504
Zero-point vibrational energy (Hartree): 0.146977
Internal energy at 0 K (Hartree): -439.084645
Internal energy at 298.15 K (Hartree): -439.075353
Enthalpy at 298.15 K (Hartree): -439.074408
Free energy at 298.15 K (Hartree): -439.11945
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -1749.8320643331
Atomization energy at 298.15 K (kcal/mol): -1759.9989651511
Atomization enthalpy at 298.15 K (kcal/mol): -1770.074249655
Atomization free energy at 298.15 K (kcal/mol): -1628.538967196