Molecule SMILES: C1C(O1)(C=O)C=O
Rotational constants A, B, C (GHz): 4.04354, 2.49615, 1.72216
Dipole moment mu (Debye): 2.4006
Isotropic polarizability alpha (Bohr^3): 48.5
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 682.2051
Zero-point vibrational energy (Hartree): 0.075381
Internal energy at 0 K (Hartree): -380.373644
Internal energy at 298.15 K (Hartree): -380.366854
Enthalpy at 298.15 K (Hartree): -380.36591
Free energy at 298.15 K (Hartree): -380.404757
Heat capacity at 298.15 K (cal/mol K): 22.782
Atomization energy at 0 K (kcal/mol): -1124.3248180431
Atomization energy at 298.15 K (kcal/mol): -1129.840622153
Atomization enthalpy at 298.15 K (kcal/mol): -1135.766817149
Atomization free energy at 298.15 K (kcal/mol): -1052.4486821651