Molecule SMILES: OC1C=CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.09453, 1.43393, 1.14109
Dipole moment mu (Debye): 0.9497
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1065.7957
Zero-point vibrational energy (Hartree): 0.136611
Internal energy at 0 K (Hartree): -458.94497
Internal energy at 298.15 K (Hartree): -458.937098
Enthalpy at 298.15 K (Hartree): -458.936154
Free energy at 298.15 K (Hartree): -458.977382
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1674.4556832531
Atomization energy at 298.15 K (kcal/mol): -1684.625094107
Atomization enthalpy at 298.15 K (kcal/mol): -1694.108010115
Atomization free energy at 298.15 K (kcal/mol): -1558.398521212