Molecule SMILES: CC(O)C(C)C#CC=O
Rotational constants A, B, C (GHz): 3.39825, 0.70625, 0.6066
Dipole moment mu (Debye): 4.5229
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1810.2402
Zero-point vibrational energy (Hartree): 0.155217
Internal energy at 0 K (Hartree): -423.006743
Internal energy at 298.15 K (Hartree): -422.995758
Enthalpy at 298.15 K (Hartree): -422.994814
Free energy at 298.15 K (Hartree): -423.044678
Heat capacity at 298.15 K (cal/mol K): 37.595
Atomization energy at 0 K (kcal/mol): -1849.552029559
Atomization energy at 298.15 K (kcal/mol): -1859.5457378931
Atomization enthalpy at 298.15 K (kcal/mol): -1870.214645911
Atomization free energy at 298.15 K (kcal/mol): -1723.8456616251