Molecule SMILES: OC12C3OC1C3OC2=O
Rotational constants A, B, C (GHz): 3.0719, 1.95577, 1.37449
Dipole moment mu (Debye): 1.3559
Isotropic polarizability alpha (Bohr^3): 56.95
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 860.8062
Zero-point vibrational energy (Hartree): 0.088917
Internal energy at 0 K (Hartree): -493.655198
Internal energy at 298.15 K (Hartree): -493.648742
Enthalpy at 298.15 K (Hartree): -493.647798
Free energy at 298.15 K (Hartree): -493.685896
Heat capacity at 298.15 K (cal/mol K): 25.583
Atomization energy at 0 K (kcal/mol): -1356.6305323701
Atomization energy at 298.15 K (kcal/mol): -1364.1336574831
Atomization enthalpy at 298.15 K (kcal/mol): -1371.244589471
Atomization free energy at 298.15 K (kcal/mol): -1265.9837197751