Molecule SMILES: C#CC1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.74158, 1.18176, 1.00455
Dipole moment mu (Debye): 1.601
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1207.0668
Zero-point vibrational energy (Hartree): 0.160147
Internal energy at 0 K (Hartree): -385.84389
Internal energy at 298.15 K (Hartree): -385.835875
Enthalpy at 298.15 K (Hartree): -385.834931
Free energy at 298.15 K (Hartree): -385.876362
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1884.0361591451
Atomization energy at 298.15 K (kcal/mol): -1895.8941967181
Atomization enthalpy at 298.15 K (kcal/mol): -1906.563104736
Atomization free energy at 298.15 K (kcal/mol): -1755.157733216