Molecule SMILES: C#CC(=O)C#CCC=O
Rotational constants A, B, C (GHz): 3.54635, 0.65074, 0.5624
Dipole moment mu (Debye): 2.6765
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1818.5145
Zero-point vibrational energy (Hartree): 0.084612
Internal energy at 0 K (Hartree): -419.374527
Internal energy at 298.15 K (Hartree): -419.364932
Enthalpy at 298.15 K (Hartree): -419.363988
Free energy at 298.15 K (Hartree): -419.412011
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1453.8586593571
Atomization energy at 298.15 K (kcal/mol): -1459.3932887371
Atomization enthalpy at 298.15 K (kcal/mol): -1466.504220725
Atomization free energy at 298.15 K (kcal/mol): -1367.9821701801