Molecule SMILES: COC(C)CC#CC#C
Rotational constants A, B, C (GHz): 3.38031, 0.68881, 0.5931
Dipole moment mu (Debye): 1.9725
Isotropic polarizability alpha (Bohr^3): 94.25
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1866.7963
Zero-point vibrational energy (Hartree): 0.155191
Internal energy at 0 K (Hartree): -385.831539
Internal energy at 298.15 K (Hartree): -385.820816
Enthalpy at 298.15 K (Hartree): -385.819871
Free energy at 298.15 K (Hartree): -385.86811
Heat capacity at 298.15 K (cal/mol K): 37.84
Atomization energy at 0 K (kcal/mol): -1876.2857954861
Atomization energy at 298.15 K (kcal/mol): -1886.444538687
Atomization enthalpy at 298.15 K (kcal/mol): -1897.112819196
Atomization free energy at 298.15 K (kcal/mol): -1749.9795289481