Molecule SMILES: OCC1C(O)C1(O)C=O
Rotational constants A, B, C (GHz): 2.5936, 1.1306, 1.04745
Dipole moment mu (Debye): 3.6579
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1208.6175
Zero-point vibrational energy (Hartree): 0.133001
Internal energy at 0 K (Hartree): -496.075738
Internal energy at 298.15 K (Hartree): -496.06617
Enthalpy at 298.15 K (Hartree): -496.065226
Free energy at 298.15 K (Hartree): -496.110154
Heat capacity at 298.15 K (cal/mol K): 34.789
Atomization energy at 0 K (kcal/mol): -1619.8379274021
Atomization energy at 298.15 K (kcal/mol): -1628.942455483
Atomization enthalpy at 298.15 K (kcal/mol): -1638.4253714911
Atomization free energy at 298.15 K (kcal/mol): -1504.782269725