Molecule SMILES: C1OC2COC3C1C3O2
Rotational constants A, B, C (GHz): 2.31973, 2.25169, 1.95651
Dipole moment mu (Debye): 1.0548
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 829.1641
Zero-point vibrational energy (Hartree): 0.139278
Internal energy at 0 K (Hartree): -458.93455
Internal energy at 298.15 K (Hartree): -458.92816
Enthalpy at 298.15 K (Hartree): -458.927216
Free energy at 298.15 K (Hartree): -458.96516
Heat capacity at 298.15 K (cal/mol K): 26.105
Atomization energy at 0 K (kcal/mol): -1667.9170394731
Atomization energy at 298.15 K (kcal/mol): -1679.016418665
Atomization enthalpy at 298.15 K (kcal/mol): -1688.499334673
Atomization free energy at 298.15 K (kcal/mol): -1550.729106214