Molecule SMILES: OCC1OCC(O)C1=O
Rotational constants A, B, C (GHz): 2.98164, 1.20453, 0.95553
Dipole moment mu (Debye): 1.347
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1208.4481
Zero-point vibrational energy (Hartree): 0.135052
Internal energy at 0 K (Hartree): -496.104385
Internal energy at 298.15 K (Hartree): -496.095649
Enthalpy at 298.15 K (Hartree): -496.094705
Free energy at 298.15 K (Hartree): -496.138222
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1637.8141777251
Atomization energy at 298.15 K (kcal/mol): -1647.440793294
Atomization enthalpy at 298.15 K (kcal/mol): -1656.923709302
Atomization free energy at 298.15 K (kcal/mol): -1522.395192337