Molecule SMILES: OCC1C(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.712, 1.30434, 1.0231
Dipole moment mu (Debye): 2.2982
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1160.8815
Zero-point vibrational energy (Hartree): 0.134231
Internal energy at 0 K (Hartree): -496.087785
Internal energy at 298.15 K (Hartree): -496.078593
Enthalpy at 298.15 K (Hartree): -496.077649
Free energy at 298.15 K (Hartree): -496.121865
Heat capacity at 298.15 K (cal/mol K): 33.505
Atomization energy at 0 K (kcal/mol): -1627.3975283251
Atomization energy at 298.15 K (kcal/mol): -1636.7379997901
Atomization enthalpy at 298.15 K (kcal/mol): -1646.2209157981
Atomization free energy at 298.15 K (kcal/mol): -1512.131027624