Molecule SMILES: OCC(O)C1OC1C=O
Rotational constants A, B, C (GHz): 2.82373, 0.98497, 0.92481
Dipole moment mu (Debye): 1.0461
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1319.8572
Zero-point vibrational energy (Hartree): 0.133089
Internal energy at 0 K (Hartree): -496.067705
Internal energy at 298.15 K (Hartree): -496.058242
Enthalpy at 298.15 K (Hartree): -496.057298
Free energy at 298.15 K (Hartree): -496.103004
Heat capacity at 298.15 K (cal/mol K): 33.378
Atomization energy at 0 K (kcal/mol): -1614.7971476051
Atomization energy at 298.15 K (kcal/mol): -1623.967564131
Atomization enthalpy at 298.15 K (kcal/mol): -1633.450480139
Atomization free energy at 298.15 K (kcal/mol): -1500.295580375