Molecule SMILES: C1CC1CN=C2CCO2
Rotational constants A, B, C (GHz): 5.85404, 0.70201, 0.65919
Dipole moment mu (Debye): 2.1703
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1739.7418
Zero-point vibrational energy (Hartree): 0.171157
Internal energy at 0 K (Hartree): -403.127186
Internal energy at 298.15 K (Hartree): -403.118242
Enthalpy at 298.15 K (Hartree): -403.117298
Free energy at 298.15 K (Hartree): -403.162916
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1912.860157551
Atomization energy at 298.15 K (kcal/mol): -1925.0231644981
Atomization enthalpy at 298.15 K (kcal/mol): -1936.285068521
Atomization free energy at 298.15 K (kcal/mol): -1779.032568139