Molecule SMILES: CCCC(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.46422, 0.92808, 0.74029
Dipole moment mu (Debye): 1.6194
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1616.2149
Zero-point vibrational energy (Hartree): 0.178244
Internal energy at 0 K (Hartree): -424.266647
Internal energy at 298.15 K (Hartree): -424.255565
Enthalpy at 298.15 K (Hartree): -424.254621
Free energy at 298.15 K (Hartree): -424.304188
Heat capacity at 298.15 K (cal/mol K): 38.0
Atomization energy at 0 K (kcal/mol): -2012.301508781
Atomization energy at 298.15 K (kcal/mol): -2024.01145423
Atomization enthalpy at 298.15 K (kcal/mol): -2035.866354258
Atomization free energy at 298.15 K (kcal/mol): -1872.976940529