Molecule SMILES: OC1CC1C12CN1CC2
Rotational constants A, B, C (GHz): 3.4253, 1.15352, 1.09789
Dipole moment mu (Debye): 1.1467
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1197.124
Zero-point vibrational energy (Hartree): 0.170932
Internal energy at 0 K (Hartree): -403.076583
Internal energy at 298.15 K (Hartree): -403.067974
Enthalpy at 298.15 K (Hartree): -403.06703
Free energy at 298.15 K (Hartree): -403.110373
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1881.1063196241
Atomization energy at 298.15 K (kcal/mol): -1893.4795420861
Atomization enthalpy at 298.15 K (kcal/mol): -1904.741446109
Atomization free energy at 298.15 K (kcal/mol): -1746.0613627521