Molecule SMILES: OC1C(O)C1(O)C1CO1
Rotational constants A, B, C (GHz): 2.9231, 1.18692, 1.15835
Dipole moment mu (Debye): 1.2214
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1131.7098
Zero-point vibrational energy (Hartree): 0.134136
Internal energy at 0 K (Hartree): -496.040105
Internal energy at 298.15 K (Hartree): -496.031447
Enthalpy at 298.15 K (Hartree): -496.030503
Free energy at 298.15 K (Hartree): -496.073413
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1597.4778992051
Atomization energy at 298.15 K (kcal/mol): -1607.153460476
Atomization enthalpy at 298.15 K (kcal/mol): -1616.636376484
Atomization free energy at 298.15 K (kcal/mol): -1481.726961556