Molecule SMILES: CC(=O)CCC(=O)C=O
Rotational constants A, B, C (GHz): 3.63212, 0.72758, 0.6378
Dipole moment mu (Debye): 2.4749
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0968
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1703.6149
Zero-point vibrational energy (Hartree): 0.130854
Internal energy at 0 K (Hartree): -459.006157
Internal energy at 298.15 K (Hartree): -458.995855
Enthalpy at 298.15 K (Hartree): -458.99491
Free energy at 298.15 K (Hartree): -459.043965
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -1712.8510764361
Atomization energy at 298.15 K (kcal/mol): -1721.49564042
Atomization enthalpy at 298.15 K (kcal/mol): -1730.977928919
Atomization free energy at 298.15 K (kcal/mol): -1600.179952959