Molecule SMILES: C1COCOC(=O)CO1
Rotational constants A, B, C (GHz): 2.4397, 1.60566, 1.10935
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1079.2371
Zero-point vibrational energy (Hartree): 0.136892
Internal energy at 0 K (Hartree): -496.102055
Internal energy at 298.15 K (Hartree): -496.0941
Enthalpy at 298.15 K (Hartree): -496.093155
Free energy at 298.15 K (Hartree): -496.135051
Heat capacity at 298.15 K (cal/mol K): 29.47
Atomization energy at 0 K (kcal/mol): -1636.3520817551
Atomization energy at 298.15 K (kcal/mol): -1646.468781853
Atomization enthalpy at 298.15 K (kcal/mol): -1655.951070352
Atomization free energy at 298.15 K (kcal/mol): -1520.4053612981