Molecule SMILES: CC1C2OC2C2(C)CN12
Rotational constants A, B, C (GHz): 2.76887, 1.65583, 1.3213
Dipole moment mu (Debye): 1.1061
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1049.1529
Zero-point vibrational energy (Hartree): 0.170949
Internal energy at 0 K (Hartree): -403.115816
Internal energy at 298.15 K (Hartree): -403.107644
Enthalpy at 298.15 K (Hartree): -403.1067
Free energy at 298.15 K (Hartree): -403.147951
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1905.7253802211
Atomization energy at 298.15 K (kcal/mol): -1918.372824116
Atomization enthalpy at 298.15 K (kcal/mol): -1929.634728139
Atomization free energy at 298.15 K (kcal/mol): -1769.641895954