Molecule SMILES: OCC1OC(CO)C1O
Rotational constants A, B, C (GHz): 2.11065, 1.26071, 0.95952
Dipole moment mu (Debye): 3.1872
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1276.6825
Zero-point vibrational energy (Hartree): 0.157905
Internal energy at 0 K (Hartree): -497.260948
Internal energy at 298.15 K (Hartree): -497.251179
Enthalpy at 298.15 K (Hartree): -497.250235
Free energy at 298.15 K (Hartree): -497.296293
Heat capacity at 298.15 K (cal/mol K): 35.151
Atomization energy at 0 K (kcal/mol): -1735.7162493781
Atomization energy at 298.15 K (kcal/mol): -1746.471753638
Atomization enthalpy at 298.15 K (kcal/mol): -1757.140661656
Atomization free energy at 298.15 K (kcal/mol): -1607.8725857901