Molecule SMILES: OC1C(CC11CO1)C#N
Rotational constants A, B, C (GHz): 3.35219, 1.11936, 0.93353
Dipole moment mu (Debye): 2.9415
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1218.9563
Zero-point vibrational energy (Hartree): 0.123323
Internal energy at 0 K (Hartree): -437.861096
Internal energy at 298.15 K (Hartree): -437.852695
Enthalpy at 298.15 K (Hartree): -437.85175
Free energy at 298.15 K (Hartree): -437.894346
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1609.895674806
Atomization energy at 298.15 K (kcal/mol): -1618.8445806551
Atomization enthalpy at 298.15 K (kcal/mol): -1627.733873149
Atomization free energy at 298.15 K (kcal/mol): -1500.997762946