Molecule SMILES: OCCC1OCOC1=O
Rotational constants A, B, C (GHz): 3.08543, 0.9819, 0.81123
Dipole moment mu (Debye): 3.7577
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1382.3485
Zero-point vibrational energy (Hartree): 0.135386
Internal energy at 0 K (Hartree): -496.127159
Internal energy at 298.15 K (Hartree): -496.118183
Enthalpy at 298.15 K (Hartree): -496.117238
Free energy at 298.15 K (Hartree): -496.162086
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1652.1050676911
Atomization energy at 298.15 K (kcal/mol): -1661.5810811
Atomization enthalpy at 298.15 K (kcal/mol): -1671.063369599
Atomization free energy at 298.15 K (kcal/mol): -1537.370067113