Molecule SMILES: C(C=O)C(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.42474, 1.14836, 0.95769
Dipole moment mu (Debye): 2.379
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1226.1617
Zero-point vibrational energy (Hartree): 0.106984
Internal energy at 0 K (Hartree): -494.915057
Internal energy at 298.15 K (Hartree): -494.905312
Enthalpy at 298.15 K (Hartree): -494.904368
Free energy at 298.15 K (Hartree): -494.951283
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1519.3517736871
Atomization energy at 298.15 K (kcal/mol): -1526.568127187
Atomization enthalpy at 298.15 K (kcal/mol): -1534.865051185
Atomization free energy at 298.15 K (kcal/mol): -1418.802869072