Molecule SMILES: O=C1C2OC1C1OC21
Rotational constants A, B, C (GHz): 3.64813, 2.53686, 2.11406
Dipole moment mu (Debye): 3.0219
Isotropic polarizability alpha (Bohr^3): 52.63
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 654.783
Zero-point vibrational energy (Hartree): 0.083968
Internal energy at 0 K (Hartree): -418.413634
Internal energy at 298.15 K (Hartree): -418.408154
Enthalpy at 298.15 K (Hartree): -418.407209
Free energy at 298.15 K (Hartree): -418.443104
Heat capacity at 298.15 K (cal/mol K): 21.671
Atomization energy at 0 K (kcal/mol): -1245.5708520051
Atomization energy at 298.15 K (kcal/mol): -1252.7978731581
Atomization enthalpy at 298.15 K (kcal/mol): -1259.3158091411
Atomization free energy at 298.15 K (kcal/mol): -1163.536600435