Molecule SMILES: OC1C2OC2C(=O)C1O
Rotational constants A, B, C (GHz): 2.54191, 1.74605, 1.27965
Dipole moment mu (Debye): 1.1763
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 965.1489
Zero-point vibrational energy (Hartree): 0.111514
Internal energy at 0 K (Hartree): -494.885467
Internal energy at 298.15 K (Hartree): -494.877326
Enthalpy at 298.15 K (Hartree): -494.876381
Free energy at 298.15 K (Hartree): -494.91856
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1500.7837823771
Atomization energy at 298.15 K (kcal/mol): -1509.006660313
Atomization enthalpy at 298.15 K (kcal/mol): -1517.302956802
Atomization free energy at 298.15 K (kcal/mol): -1398.2688920651