Molecule SMILES: C1CC2C3OC3C3C1C23
Rotational constants A, B, C (GHz): 2.67729, 2.1241, 1.79612
Dipole moment mu (Debye): 1.7918
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 865.3933
Zero-point vibrational energy (Hartree): 0.163375
Internal energy at 0 K (Hartree): -385.869148
Internal energy at 298.15 K (Hartree): -385.86298
Enthalpy at 298.15 K (Hartree): -385.862035
Free energy at 298.15 K (Hartree): -385.899274
Heat capacity at 298.15 K (cal/mol K): 26.92
Atomization energy at 0 K (kcal/mol): -1899.885781467
Atomization energy at 298.15 K (kcal/mol): -1912.902828163
Atomization enthalpy at 298.15 K (kcal/mol): -1923.571108672
Atomization free energy at 298.15 K (kcal/mol): -1769.535219424