Molecule SMILES: OCC1C2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.51425, 1.41042, 1.36569
Dipole moment mu (Debye): 2.1841
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1056.7287
Zero-point vibrational energy (Hartree): 0.16034
Internal energy at 0 K (Hartree): -460.118561
Internal energy at 298.15 K (Hartree): -460.110324
Enthalpy at 298.15 K (Hartree): -460.10938
Free energy at 298.15 K (Hartree): -460.150938
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1783.0429781581
Atomization energy at 298.15 K (kcal/mol): -1794.760453715
Atomization enthalpy at 298.15 K (kcal/mol): -1805.429361733
Atomization free energy at 298.15 K (kcal/mol): -1653.5928915301