Molecule SMILES: C(CC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 4.73977, 0.90356, 0.77851
Dipole moment mu (Debye): 1.9732
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.107
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1343.942
Zero-point vibrational energy (Hartree): 0.102889
Internal energy at 0 K (Hartree): -419.702211
Internal energy at 298.15 K (Hartree): -419.693394
Enthalpy at 298.15 K (Hartree): -419.692449
Free energy at 298.15 K (Hartree): -419.737736
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1426.312896784
Atomization energy at 298.15 K (kcal/mol): -1433.223025892
Atomization enthalpy at 298.15 K (kcal/mol): -1440.926953885
Atomization free energy at 298.15 K (kcal/mol): -1334.707250437