Molecule SMILES: CC1CC1(O)C1CN1C
Rotational constants A, B, C (GHz): 2.79413, 1.16644, 1.04496
Dipole moment mu (Debye): 1.2388
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1287.4698
Zero-point vibrational energy (Hartree): 0.192197
Internal energy at 0 K (Hartree): -404.2979
Internal energy at 298.15 K (Hartree): -404.287947
Enthalpy at 298.15 K (Hartree): -404.287002
Free energy at 298.15 K (Hartree): -404.33255
Heat capacity at 298.15 K (cal/mol K): 37.636
Atomization energy at 0 K (kcal/mol): -2019.6421090631
Atomization energy at 298.15 K (kcal/mol): -2032.949064917
Atomization enthalpy at 298.15 K (kcal/mol): -2045.396333441
Atomization free energy at 298.15 K (kcal/mol): -1871.7658481591