Molecule SMILES: CC1OC1C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.33702, 1.42247, 1.12512
Dipole moment mu (Debye): 4.5959
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1158.916
Zero-point vibrational energy (Hartree): 0.146355
Internal energy at 0 K (Hartree): -401.930155
Internal energy at 298.15 K (Hartree): -401.92117
Enthalpy at 298.15 K (Hartree): -401.920226
Free energy at 298.15 K (Hartree): -401.964326
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1789.5640516861
Atomization energy at 298.15 K (kcal/mol): -1799.9242252761
Atomization enthalpy at 298.15 K (kcal/mol): -1810.000137289
Atomization free energy at 298.15 K (kcal/mol): -1668.1291375151