Molecule SMILES: CC#CC1(C)OC1C#N
Rotational constants A, B, C (GHz): 1.93702, 1.29846, 0.85759
Dipole moment mu (Debye): 3.9241
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1363.3754
Zero-point vibrational energy (Hartree): 0.120761
Internal energy at 0 K (Hartree): -400.718029
Internal energy at 298.15 K (Hartree): -400.708101
Enthalpy at 298.15 K (Hartree): -400.707157
Free energy at 298.15 K (Hartree): -400.754756
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1656.7956974661
Atomization energy at 298.15 K (kcal/mol): -1664.7870245811
Atomization enthalpy at 298.15 K (kcal/mol): -1673.676944584
Atomization free energy at 298.15 K (kcal/mol): -1550.335658071