Molecule SMILES: OC1C2OC(OC12)C=O
Rotational constants A, B, C (GHz): 4.44126, 1.09983, 1.08095
Dipole moment mu (Debye): 2.8484
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1111.7417
Zero-point vibrational energy (Hartree): 0.110797
Internal energy at 0 K (Hartree): -494.858892
Internal energy at 298.15 K (Hartree): -494.850936
Enthalpy at 298.15 K (Hartree): -494.849991
Free energy at 298.15 K (Hartree): -494.892125
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1484.1077307021
Atomization energy at 298.15 K (kcal/mol): -1492.446697803
Atomization enthalpy at 298.15 K (kcal/mol): -1500.742994292
Atomization free energy at 298.15 K (kcal/mol): -1381.68069165