Molecule SMILES: CCC#CC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.91854, 0.79906, 0.69498
Dipole moment mu (Debye): 4.4098
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1684.7948
Zero-point vibrational energy (Hartree): 0.146247
Internal energy at 0 K (Hartree): -364.792888
Internal energy at 298.15 K (Hartree): -364.783117
Enthalpy at 298.15 K (Hartree): -364.782173
Free energy at 298.15 K (Hartree): -364.828945
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1840.1036265461
Atomization energy at 298.15 K (kcal/mol): -1849.9712055711
Atomization enthalpy at 298.15 K (kcal/mol): -1860.047117584
Atomization free energy at 298.15 K (kcal/mol): -1720.108218021