Molecule SMILES: OCC1(CO)OC1C=O
Rotational constants A, B, C (GHz): 2.97615, 1.00591, 0.86333
Dipole moment mu (Debye): 1.4026
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1330.1766
Zero-point vibrational energy (Hartree): 0.133173
Internal energy at 0 K (Hartree): -496.069243
Internal energy at 298.15 K (Hartree): -496.059801
Enthalpy at 298.15 K (Hartree): -496.058856
Free energy at 298.15 K (Hartree): -496.104047
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1615.7622564471
Atomization energy at 298.15 K (kcal/mol): -1624.945850662
Atomization enthalpy at 298.15 K (kcal/mol): -1634.428139161
Atomization free energy at 298.15 K (kcal/mol): -1500.950072262