Molecule SMILES: CC1=CC2C3COC2C13
Rotational constants A, B, C (GHz): 4.12755, 1.33605, 1.27278
Dipole moment mu (Debye): 1.4126
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1062.6628
Zero-point vibrational energy (Hartree): 0.161216
Internal energy at 0 K (Hartree): -385.867314
Internal energy at 298.15 K (Hartree): -385.860278
Enthalpy at 298.15 K (Hartree): -385.859334
Free energy at 298.15 K (Hartree): -385.898429
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1898.7349299611
Atomization energy at 298.15 K (kcal/mol): -1911.2072988451
Atomization enthalpy at 298.15 K (kcal/mol): -1921.876206863
Atomization free energy at 298.15 K (kcal/mol): -1769.0049743191