Molecule SMILES: O=CC1=CC2OCC1O2
Rotational constants A, B, C (GHz): 3.64689, 1.3613, 1.25458
Dipole moment mu (Debye): 1.9508
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 998.5128
Zero-point vibrational energy (Hartree): 0.113845
Internal energy at 0 K (Hartree): -457.760479
Internal energy at 298.15 K (Hartree): -457.753681
Enthalpy at 298.15 K (Hartree): -457.752736
Free energy at 298.15 K (Hartree): -457.792022
Heat capacity at 298.15 K (cal/mol K): 26.035
Atomization energy at 0 K (kcal/mol): -1559.0285402481
Atomization energy at 298.15 K (kcal/mol): -1568.09479028
Atomization enthalpy at 298.15 K (kcal/mol): -1576.391086769
Atomization free energy at 298.15 K (kcal/mol): -1455.797034658