Molecule SMILES: CC1=CC(O)C2COC12
Rotational constants A, B, C (GHz): 2.33982, 1.69701, 1.14783
Dipole moment mu (Debye): 1.0742
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1104.2419
Zero-point vibrational energy (Hartree): 0.15982
Internal energy at 0 K (Hartree): -423.017782
Internal energy at 298.15 K (Hartree): -423.00943
Enthalpy at 298.15 K (Hartree): -423.008485
Free energy at 298.15 K (Hartree): -423.050799
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1856.4791014101
Atomization energy at 298.15 K (kcal/mol): -1868.125040941
Atomization enthalpy at 298.15 K (kcal/mol): -1878.7933214501
Atomization free energy at 298.15 K (kcal/mol): -1727.686644214