Molecule SMILES: COCC(CO)CC=O
Rotational constants A, B, C (GHz): 3.43531, 0.75618, 0.64994
Dipole moment mu (Debye): 3.7074
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1724.1734
Zero-point vibrational energy (Hartree): 0.179133
Internal energy at 0 K (Hartree): -461.353846
Internal energy at 298.15 K (Hartree): -461.342844
Enthalpy at 298.15 K (Hartree): -461.3419
Free energy at 298.15 K (Hartree): -461.391154
Heat capacity at 298.15 K (cal/mol K): 37.592
Atomization energy at 0 K (kcal/mol): -1930.3438133091
Atomization energy at 298.15 K (kcal/mol): -1942.1033319691
Atomization enthalpy at 298.15 K (kcal/mol): -1953.9582319971
Atomization free energy at 298.15 K (kcal/mol): -1790.617011788