Molecule SMILES: OCC1=CC2OCC1O2
Rotational constants A, B, C (GHz): 3.63426, 1.21437, 1.16377
Dipole moment mu (Debye): 3.2031
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1100.6192
Zero-point vibrational energy (Hartree): 0.136851
Internal energy at 0 K (Hartree): -458.939729
Internal energy at 298.15 K (Hartree): -458.932139
Enthalpy at 298.15 K (Hartree): -458.931195
Free energy at 298.15 K (Hartree): -458.972155
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1671.1669085841
Atomization energy at 298.15 K (kcal/mol): -1681.513276976
Atomization enthalpy at 298.15 K (kcal/mol): -1690.996192984
Atomization free energy at 298.15 K (kcal/mol): -1555.118531669