Molecule SMILES: OC1C2OC2C1OC=O
Rotational constants A, B, C (GHz): 3.44461, 1.20105, 1.0481
Dipole moment mu (Debye): 5.0346
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1118.4793
Zero-point vibrational energy (Hartree): 0.111015
Internal energy at 0 K (Hartree): -494.866663
Internal energy at 298.15 K (Hartree): -494.858664
Enthalpy at 298.15 K (Hartree): -494.85772
Free energy at 298.15 K (Hartree): -494.899956
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1488.9841031411
Atomization energy at 298.15 K (kcal/mol): -1497.296087355
Atomization enthalpy at 298.15 K (kcal/mol): -1505.593011353
Atomization free energy at 298.15 K (kcal/mol): -1386.5947146291