Molecule SMILES: OCC1(O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.50026, 1.53059, 1.33348
Dipole moment mu (Debye): 1.5019
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 994.1891
Zero-point vibrational energy (Hartree): 0.110537
Internal energy at 0 K (Hartree): -494.854042
Internal energy at 298.15 K (Hartree): -494.845806
Enthalpy at 298.15 K (Hartree): -494.844862
Free energy at 298.15 K (Hartree): -494.886929
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1481.0643120521
Atomization energy at 298.15 K (kcal/mol): -1489.227576633
Atomization enthalpy at 298.15 K (kcal/mol): -1497.524500631
Atomization free energy at 298.15 K (kcal/mol): -1378.4201548861