Molecule SMILES: CC1=C2COC3C(C1)C23
Rotational constants A, B, C (GHz): 2.67488, 1.96537, 1.40939
Dipole moment mu (Debye): 1.3034
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 970.3158
Zero-point vibrational energy (Hartree): 0.160833
Internal energy at 0 K (Hartree): -385.840669
Internal energy at 298.15 K (Hartree): -385.83342
Enthalpy at 298.15 K (Hartree): -385.832475
Free energy at 298.15 K (Hartree): -385.872027
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1882.014952656
Atomization energy at 298.15 K (kcal/mol): -1894.353662123
Atomization enthalpy at 298.15 K (kcal/mol): -1905.021942632
Atomization free energy at 298.15 K (kcal/mol): -1752.437481701