Molecule SMILES: COCCC(=O)CC=O
Rotational constants A, B, C (GHz): 4.77151, 0.56281, 0.53532
Dipole moment mu (Debye): 2.3843
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 2049.0793
Zero-point vibrational energy (Hartree): 0.154741
Internal energy at 0 K (Hartree): -460.176404
Internal energy at 298.15 K (Hartree): -460.165701
Enthalpy at 298.15 K (Hartree): -460.164757
Free energy at 298.15 K (Hartree): -460.214691
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -1819.3399812451
Atomization energy at 298.15 K (kcal/mol): -1829.5100196081
Atomization enthalpy at 298.15 K (kcal/mol): -1840.1789276261
Atomization free energy at 298.15 K (kcal/mol): -1693.5984728071