Molecule SMILES: CC1C(O)C2(C)CN12
Rotational constants A, B, C (GHz): 3.15133, 1.92736, 1.52031
Dipole moment mu (Debye): 1.8355
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 920.9001
Zero-point vibrational energy (Hartree): 0.164274
Internal energy at 0 K (Hartree): -365.022767
Internal energy at 298.15 K (Hartree): -365.014192
Enthalpy at 298.15 K (Hartree): -365.013247
Free energy at 298.15 K (Hartree): -365.055195
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1751.184346228
Atomization energy at 298.15 K (kcal/mol): -1762.689723743
Atomization enthalpy at 298.15 K (kcal/mol): -1773.358631761
Atomization free energy at 298.15 K (kcal/mol): -1624.411840503