Molecule SMILES: OC1(CC1C#N)C1CO1
Rotational constants A, B, C (GHz): 3.94971, 1.04305, 0.96054
Dipole moment mu (Debye): 3.8234
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1218.4178
Zero-point vibrational energy (Hartree): 0.122565
Internal energy at 0 K (Hartree): -437.855575
Internal energy at 298.15 K (Hartree): -437.846828
Enthalpy at 298.15 K (Hartree): -437.845884
Free energy at 298.15 K (Hartree): -437.889317
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1606.431197617
Atomization energy at 298.15 K (kcal/mol): -1615.1629853521
Atomization enthalpy at 298.15 K (kcal/mol): -1624.052905355
Atomization free energy at 298.15 K (kcal/mol): -1497.8420201851