Molecule SMILES: C(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 6.35201, 1.31368, 1.20178
Dipole moment mu (Debye): 3.4324
Isotropic polarizability alpha (Bohr^3): 52.38
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 944.5711
Zero-point vibrational energy (Hartree): 0.098102
Internal energy at 0 K (Hartree): -381.600777
Internal energy at 298.15 K (Hartree): -381.59277
Enthalpy at 298.15 K (Hartree): -381.591825
Free energy at 298.15 K (Hartree): -381.634359
Heat capacity at 298.15 K (cal/mol K): 26.249
Atomization energy at 0 K (kcal/mol): -1266.510199826
Atomization energy at 298.15 K (kcal/mol): -1273.039430971
Atomization enthalpy at 298.15 K (kcal/mol): -1280.150990468
Atomization free energy at 298.15 K (kcal/mol): -1182.8124218971