Molecule SMILES: CC#CC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.50338, 1.06039, 0.84919
Dipole moment mu (Debye): 4.2891
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1428.4163
Zero-point vibrational energy (Hartree): 0.146473
Internal energy at 0 K (Hartree): -364.793707
Internal energy at 298.15 K (Hartree): -364.78403
Enthalpy at 298.15 K (Hartree): -364.783086
Free energy at 298.15 K (Hartree): -364.830209
Heat capacity at 298.15 K (cal/mol K): 33.889
Atomization energy at 0 K (kcal/mol): -1840.617556417
Atomization energy at 298.15 K (kcal/mol): -1850.5441212881
Atomization enthalpy at 298.15 K (kcal/mol): -1860.620033301
Atomization free energy at 298.15 K (kcal/mol): -1720.9013893971