Molecule SMILES: COCCC(=O)CC#C
Rotational constants A, B, C (GHz): 7.58271, 0.55538, 0.52418
Dipole moment mu (Debye): 1.7353
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 2061.3709
Zero-point vibrational energy (Hartree): 0.154361
Internal energy at 0 K (Hartree): -422.996641
Internal energy at 298.15 K (Hartree): -422.985686
Enthalpy at 298.15 K (Hartree): -422.984742
Free energy at 298.15 K (Hartree): -423.035636
Heat capacity at 298.15 K (cal/mol K): 36.866
Atomization energy at 0 K (kcal/mol): -1843.2129336411
Atomization energy at 298.15 K (kcal/mol): -1853.2254672451
Atomization enthalpy at 298.15 K (kcal/mol): -1863.894375263
Atomization free energy at 298.15 K (kcal/mol): -1718.171725247