Molecule SMILES: CC1(C)CC1C#CC#N
Rotational constants A, B, C (GHz): 4.50818, 0.70088, 0.66594
Dipole moment mu (Debye): 5.9729
Isotropic polarizability alpha (Bohr^3): 94.9
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1693.6431
Zero-point vibrational energy (Hartree): 0.146171
Internal energy at 0 K (Hartree): -364.803752
Internal energy at 298.15 K (Hartree): -364.794237
Enthalpy at 298.15 K (Hartree): -364.793292
Free energy at 298.15 K (Hartree): -364.838292
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1846.920884322
Atomization energy at 298.15 K (kcal/mol): -1856.9491056511
Atomization enthalpy at 298.15 K (kcal/mol): -1867.024390155
Atomization free energy at 298.15 K (kcal/mol): -1725.9735446441