Molecule SMILES: CCC(O)CC(=O)C=O
Rotational constants A, B, C (GHz): 3.08026, 0.81425, 0.70854
Dipole moment mu (Debye): 1.2783
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1610.5559
Zero-point vibrational energy (Hartree): 0.15495
Internal energy at 0 K (Hartree): -460.183265
Internal energy at 298.15 K (Hartree): -460.172685
Enthalpy at 298.15 K (Hartree): -460.171741
Free energy at 298.15 K (Hartree): -460.220251
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -1823.6453204941
Atomization energy at 298.15 K (kcal/mol): -1833.8925424641
Atomization enthalpy at 298.15 K (kcal/mol): -1844.561450482
Atomization free energy at 298.15 K (kcal/mol): -1697.087422847