Molecule SMILES: OC1CC1(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.52746, 1.34898, 1.09545
Dipole moment mu (Debye): 4.0505
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1132.4059
Zero-point vibrational energy (Hartree): 0.122806
Internal energy at 0 K (Hartree): -437.850343
Internal energy at 298.15 K (Hartree): -437.841647
Enthalpy at 298.15 K (Hartree): -437.840703
Free energy at 298.15 K (Hartree): -437.884108
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1603.1480705291
Atomization energy at 298.15 K (kcal/mol): -1611.9118612231
Atomization enthalpy at 298.15 K (kcal/mol): -1620.801781226
Atomization free energy at 298.15 K (kcal/mol): -1494.573325804