Molecule SMILES: CC(=O)C(=O)C#CC=O
Rotational constants A, B, C (GHz): 4.13213, 0.7243, 0.63498
Dipole moment mu (Debye): 2.6312
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.1164
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 1658.4259
Zero-point vibrational energy (Hartree): 0.084288
Internal energy at 0 K (Hartree): -456.558694
Internal energy at 298.15 K (Hartree): -456.548853
Enthalpy at 298.15 K (Hartree): -456.547909
Free energy at 298.15 K (Hartree): -456.595593
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1432.7492565971
Atomization energy at 298.15 K (kcal/mol): -1438.128891254
Atomization enthalpy at 298.15 K (kcal/mol): -1445.239823242
Atomization free energy at 298.15 K (kcal/mol): -1346.2496509831