Molecule SMILES: CC(O)C#CC#CC=O
Rotational constants A, B, C (GHz): 6.73753, 0.44846, 0.43349
Dipole moment mu (Debye): 3.7151
Isotropic polarizability alpha (Bohr^3): 96.08
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 2396.9522
Zero-point vibrational energy (Hartree): 0.109118
Internal energy at 0 K (Hartree): -420.579566
Internal energy at 298.15 K (Hartree): -420.5694
Enthalpy at 298.15 K (Hartree): -420.568456
Free energy at 298.15 K (Hartree): -420.616657
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1582.1798572941
Atomization energy at 298.15 K (kcal/mol): -1589.133284523
Atomization enthalpy at 298.15 K (kcal/mol): -1597.430208521
Atomization free energy at 298.15 K (kcal/mol): -1482.685795308