Molecule SMILES: CCC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.59741, 1.35038, 1.10117
Dipole moment mu (Debye): 1.9917
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.1337
Electronic spatial extent r2 (Bohr^2): 1073.1595
Zero-point vibrational energy (Hartree): 0.102728
Internal energy at 0 K (Hartree): -419.701754
Internal energy at 298.15 K (Hartree): -419.692719
Enthalpy at 298.15 K (Hartree): -419.691774
Free energy at 298.15 K (Hartree): -419.736714
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1426.0261251711
Atomization energy at 298.15 K (kcal/mol): -1432.799457317
Atomization enthalpy at 298.15 K (kcal/mol): -1440.50338531
Atomization free energy at 298.15 K (kcal/mol): -1334.065936239