Molecule SMILES: OC1(CC1C1CO1)C#N
Rotational constants A, B, C (GHz): 4.3131, 0.99547, 0.92804
Dipole moment mu (Debye): 3.399
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1249.4048
Zero-point vibrational energy (Hartree): 0.122669
Internal energy at 0 K (Hartree): -437.849197
Internal energy at 298.15 K (Hartree): -437.840546
Enthalpy at 298.15 K (Hartree): -437.839602
Free energy at 298.15 K (Hartree): -437.882782
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1602.4289452151
Atomization energy at 298.15 K (kcal/mol): -1611.2209738141
Atomization enthalpy at 298.15 K (kcal/mol): -1620.110893817
Atomization free energy at 298.15 K (kcal/mol): -1493.7412488701