Molecule SMILES: OC1C2CC3CN3C12
Rotational constants A, B, C (GHz): 3.33335, 2.22443, 1.99219
Dipole moment mu (Debye): 2.6674
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 764.5905
Zero-point vibrational energy (Hartree): 0.144257
Internal energy at 0 K (Hartree): -363.807296
Internal energy at 298.15 K (Hartree): -363.800725
Enthalpy at 298.15 K (Hartree): -363.799781
Free energy at 298.15 K (Hartree): -363.837617
Heat capacity at 298.15 K (cal/mol K): 26.566
Atomization energy at 0 K (kcal/mol): -1616.3169744031
Atomization energy at 298.15 K (kcal/mol): -1627.3027744661
Atomization enthalpy at 298.15 K (kcal/mol): -1636.786317983
Atomization free energy at 298.15 K (kcal/mol): -1501.5932689871