Molecule SMILES: OCC12OCC1OC2=O
Rotational constants A, B, C (GHz): 2.28854, 1.75337, 1.30283
Dipole moment mu (Debye): 3.0908
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 989.2456
Zero-point vibrational energy (Hartree): 0.111946
Internal energy at 0 K (Hartree): -494.884124
Internal energy at 298.15 K (Hartree): -494.876234
Enthalpy at 298.15 K (Hartree): -494.87529
Free energy at 298.15 K (Hartree): -494.917002
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1499.9410377901
Atomization energy at 298.15 K (kcal/mol): -1508.3214204851
Atomization enthalpy at 298.15 K (kcal/mol): -1516.618344483
Atomization free energy at 298.15 K (kcal/mol): -1397.2912330431