Molecule SMILES: OC12COC1C2OC=O
Rotational constants A, B, C (GHz): 3.55625, 1.13849, 1.01139
Dipole moment mu (Debye): 3.7095
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1151.5566
Zero-point vibrational energy (Hartree): 0.11042
Internal energy at 0 K (Hartree): -494.854743
Internal energy at 298.15 K (Hartree): -494.84651
Enthalpy at 298.15 K (Hartree): -494.845565
Free energy at 298.15 K (Hartree): -494.887959
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1481.5041958611
Atomization energy at 298.15 K (kcal/mol): -1489.6693429691
Atomization enthalpy at 298.15 K (kcal/mol): -1497.965639458
Atomization free energy at 298.15 K (kcal/mol): -1379.0664891561