Molecule SMILES: CC1=CC(O)COC1=O
Rotational constants A, B, C (GHz): 2.85309, 1.35267, 0.95561
Dipole moment mu (Debye): 4.4109
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1194.7427
Zero-point vibrational energy (Hartree): 0.135375
Internal energy at 0 K (Hartree): -459.006011
Internal energy at 298.15 K (Hartree): -458.997278
Enthalpy at 298.15 K (Hartree): -458.996334
Free energy at 298.15 K (Hartree): -459.039448
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1712.7594601221
Atomization energy at 298.15 K (kcal/mol): -1722.388585727
Atomization enthalpy at 298.15 K (kcal/mol): -1731.871501735
Atomization free energy at 298.15 K (kcal/mol): -1597.345494806