Molecule SMILES: OCC1(O)C2OC1C2=O
Rotational constants A, B, C (GHz): 3.50868, 1.28086, 1.10883
Dipole moment mu (Debye): 4.7715
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1070.7608
Zero-point vibrational energy (Hartree): 0.110127
Internal energy at 0 K (Hartree): -494.82399
Internal energy at 298.15 K (Hartree): -494.815803
Enthalpy at 298.15 K (Hartree): -494.814858
Free energy at 298.15 K (Hartree): -494.85669
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1462.2064115841
Atomization energy at 298.15 K (kcal/mol): -1470.400424106
Atomization enthalpy at 298.15 K (kcal/mol): -1478.696720595
Atomization free energy at 298.15 K (kcal/mol): -1359.444910235