Molecule SMILES: CC1CC2C3OC3C=C12
Rotational constants A, B, C (GHz): 3.43185, 1.41509, 1.2308
Dipole moment mu (Debye): 1.6332
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1074.3764
Zero-point vibrational energy (Hartree): 0.160355
Internal energy at 0 K (Hartree): -385.853039
Internal energy at 298.15 K (Hartree): -385.845595
Enthalpy at 298.15 K (Hartree): -385.844651
Free energy at 298.15 K (Hartree): -385.884745
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1889.7772389861
Atomization energy at 298.15 K (kcal/mol): -1901.9935841981
Atomization enthalpy at 298.15 K (kcal/mol): -1912.662492216
Atomization free energy at 298.15 K (kcal/mol): -1760.4181411631