Molecule SMILES: OC1COC(C=O)C1O
Rotational constants A, B, C (GHz): 2.03582, 1.81418, 1.5203
Dipole moment mu (Debye): 2.1668
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 966.1062
Zero-point vibrational energy (Hartree): 0.13566
Internal energy at 0 K (Hartree): -496.100726
Internal energy at 298.15 K (Hartree): -496.092447
Enthalpy at 298.15 K (Hartree): -496.091503
Free energy at 298.15 K (Hartree): -496.133816
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1635.5181222941
Atomization energy at 298.15 K (kcal/mol): -1645.431509476
Atomization enthalpy at 298.15 K (kcal/mol): -1654.914425484
Atomization free energy at 298.15 K (kcal/mol): -1519.6303876831