Molecule SMILES: CC#CC(CO)CC#C
Rotational constants A, B, C (GHz): 3.22502, 0.77107, 0.64077
Dipole moment mu (Debye): 2.0563
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1738.5029
Zero-point vibrational energy (Hartree): 0.155617
Internal energy at 0 K (Hartree): -385.830578
Internal energy at 298.15 K (Hartree): -385.819607
Enthalpy at 298.15 K (Hartree): -385.818663
Free energy at 298.15 K (Hartree): -385.869015
Heat capacity at 298.15 K (cal/mol K): 38.06
Atomization energy at 0 K (kcal/mol): -1875.6827593371
Atomization energy at 298.15 K (kcal/mol): -1885.6858803061
Atomization enthalpy at 298.15 K (kcal/mol): -1896.354788324
Atomization free energy at 298.15 K (kcal/mol): -1750.547424593