Molecule SMILES: CC#CC(CC#C)C=O
Rotational constants A, B, C (GHz): 2.92244, 0.81928, 0.66129
Dipole moment mu (Debye): 3.0574
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1670.4647
Zero-point vibrational energy (Hartree): 0.131073
Internal energy at 0 K (Hartree): -384.63988
Internal energy at 298.15 K (Hartree): -384.629106
Enthalpy at 298.15 K (Hartree): -384.628161
Free energy at 298.15 K (Hartree): -384.678547
Heat capacity at 298.15 K (cal/mol K): 36.007
Atomization energy at 0 K (kcal/mol): -1756.3606679691
Atomization energy at 298.15 K (kcal/mol): -1764.7103027231
Atomization enthalpy at 298.15 K (kcal/mol): -1774.192591222
Atomization free energy at 298.15 K (kcal/mol): -1644.7406220671