Molecule SMILES: COC(CC#C)C#CC
Rotational constants A, B, C (GHz): 2.74244, 0.83179, 0.66023
Dipole moment mu (Debye): 2.0118
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1710.1473
Zero-point vibrational energy (Hartree): 0.154702
Internal energy at 0 K (Hartree): -385.820208
Internal energy at 298.15 K (Hartree): -385.809036
Enthalpy at 298.15 K (Hartree): -385.808092
Free energy at 298.15 K (Hartree): -385.858308
Heat capacity at 298.15 K (cal/mol K): 38.013
Atomization energy at 0 K (kcal/mol): -1869.175491007
Atomization energy at 298.15 K (kcal/mol): -1879.0524826671
Atomization enthalpy at 298.15 K (kcal/mol): -1889.721390685
Atomization free energy at 298.15 K (kcal/mol): -1743.82868573