Molecule SMILES: OC1C=CC2OC2C1O
Rotational constants A, B, C (GHz): 2.45102, 1.83883, 1.40266
Dipole moment mu (Debye): 2.8415
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 955.3499
Zero-point vibrational energy (Hartree): 0.137535
Internal energy at 0 K (Hartree): -458.948268
Internal energy at 298.15 K (Hartree): -458.94091
Enthalpy at 298.15 K (Hartree): -458.939966
Free energy at 298.15 K (Hartree): -458.979676
Heat capacity at 298.15 K (cal/mol K): 29.798
Atomization energy at 0 K (kcal/mol): -1676.5252079351
Atomization energy at 298.15 K (kcal/mol): -1687.017158415
Atomization enthalpy at 298.15 K (kcal/mol): -1696.500074423
Atomization free energy at 298.15 K (kcal/mol): -1559.838026858