Molecule SMILES: CC1(OC1C#N)C1CC1
Rotational constants A, B, C (GHz): 3.09168, 1.08133, 1.01947
Dipole moment mu (Debye): 4.3106
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1247.794
Zero-point vibrational energy (Hartree): 0.145988
Internal energy at 0 K (Hartree): -401.928886
Internal energy at 298.15 K (Hartree): -401.919841
Enthalpy at 298.15 K (Hartree): -401.918897
Free energy at 298.15 K (Hartree): -401.963207
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -1788.767742765
Atomization energy at 298.15 K (kcal/mol): -1799.090265815
Atomization enthalpy at 298.15 K (kcal/mol): -1809.166177828
Atomization free energy at 298.15 K (kcal/mol): -1667.426954944