Molecule SMILES: CC1CC(O1)C1CN1C
Rotational constants A, B, C (GHz): 3.9525, 0.91339, 0.81092
Dipole moment mu (Debye): 2.278
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1501.7233
Zero-point vibrational energy (Hartree): 0.193267
Internal energy at 0 K (Hartree): -404.301593
Internal energy at 298.15 K (Hartree): -404.292038
Enthalpy at 298.15 K (Hartree): -404.291094
Free energy at 298.15 K (Hartree): -404.336767
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -2021.9594998001
Atomization energy at 298.15 K (kcal/mol): -2035.516204236
Atomization enthalpy at 298.15 K (kcal/mol): -2047.964100269
Atomization free energy at 298.15 K (kcal/mol): -1874.412053612