Molecule SMILES: OC1C(O)C2C1OC2=O
Rotational constants A, B, C (GHz): 2.68484, 1.62515, 1.37482
Dipole moment mu (Debye): 5.4232
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 951.4615
Zero-point vibrational energy (Hartree): 0.112302
Internal energy at 0 K (Hartree): -494.893124
Internal energy at 298.15 K (Hartree): -494.885377
Enthalpy at 298.15 K (Hartree): -494.884433
Free energy at 298.15 K (Hartree): -494.925748
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1505.5886187901
Atomization energy at 298.15 K (kcal/mol): -1514.058735272
Atomization enthalpy at 298.15 K (kcal/mol): -1522.35565927
Atomization free energy at 298.15 K (kcal/mol): -1402.7794267571