Molecule SMILES: CC1(CO1)C#CC1CC1
Rotational constants A, B, C (GHz): 4.18535, 0.70566, 0.66143
Dipole moment mu (Debye): 2.1209
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1758.3391
Zero-point vibrational energy (Hartree): 0.157322
Internal energy at 0 K (Hartree): -385.83096
Internal energy at 298.15 K (Hartree): -385.821475
Enthalpy at 298.15 K (Hartree): -385.820531
Free energy at 298.15 K (Hartree): -385.866843
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -1875.9224677751
Atomization energy at 298.15 K (kcal/mol): -1886.858067118
Atomization enthalpy at 298.15 K (kcal/mol): -1897.526975136
Atomization free energy at 298.15 K (kcal/mol): -1749.184475045