Molecule SMILES: OC1CC1C1CC2CN12
Rotational constants A, B, C (GHz): 3.23013, 1.24825, 1.18558
Dipole moment mu (Debye): 3.1197
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1136.131
Zero-point vibrational energy (Hartree): 0.172089
Internal energy at 0 K (Hartree): -403.072675
Internal energy at 298.15 K (Hartree): -403.064696
Enthalpy at 298.15 K (Hartree): -403.063752
Free energy at 298.15 K (Hartree): -403.105304
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1878.6540144521
Atomization energy at 298.15 K (kcal/mol): -1891.4225675841
Atomization enthalpy at 298.15 K (kcal/mol): -1902.684471607
Atomization free energy at 298.15 K (kcal/mol): -1742.880519631