Molecule SMILES: COCC1CC1C#CC
Rotational constants A, B, C (GHz): 2.42838, 0.79806, 0.63862
Dipole moment mu (Debye): 1.0512
Isotropic polarizability alpha (Bohr^3): 89.96
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1815.1864
Zero-point vibrational energy (Hartree): 0.179917
Internal energy at 0 K (Hartree): -387.043732
Internal energy at 298.15 K (Hartree): -387.032858
Enthalpy at 298.15 K (Hartree): -387.031914
Free energy at 298.15 K (Hartree): -387.082253
Heat capacity at 298.15 K (cal/mol K): 37.174
Atomization energy at 0 K (kcal/mol): -2009.096192809
Atomization energy at 298.15 K (kcal/mol): -2020.937287639
Atomization enthalpy at 298.15 K (kcal/mol): -2032.792187667
Atomization free energy at 298.15 K (kcal/mol): -1870.642607049