Molecule SMILES: C1C(CO1)C2(COC2)O
Rotational constants A, B, C (GHz): 3.42713, 1.08475, 1.08413
Dipole moment mu (Debye): 1.846
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1198.4772
Zero-point vibrational energy (Hartree): 0.15862
Internal energy at 0 K (Hartree): -460.106286
Internal energy at 298.15 K (Hartree): -460.097586
Enthalpy at 298.15 K (Hartree): -460.096641
Free energy at 298.15 K (Hartree): -460.140397
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1775.3403051831
Atomization energy at 298.15 K (kcal/mol): -1786.767244073
Atomization enthalpy at 298.15 K (kcal/mol): -1797.435524582
Atomization free energy at 298.15 K (kcal/mol): -1646.9783191611