Molecule SMILES: C(=O)C(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.23879, 2.1186, 1.46962
Dipole moment mu (Debye): 1.5266
Isotropic polarizability alpha (Bohr^3): 54.83
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 859.8544
Zero-point vibrational energy (Hartree): 0.079057
Internal energy at 0 K (Hartree): -455.623782
Internal energy at 298.15 K (Hartree): -455.615655
Enthalpy at 298.15 K (Hartree): -455.61471
Free energy at 298.15 K (Hartree): -455.656584
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1240.7647605741
Atomization energy at 298.15 K (kcal/mol): -1246.330137895
Atomization enthalpy at 298.15 K (kcal/mol): -1252.848073878
Atomization free energy at 298.15 K (kcal/mol): -1160.56534532