Molecule SMILES: C1CC1CCC#CC#N
Rotational constants A, B, C (GHz): 7.92943, 0.4795, 0.4708
Dipole moment mu (Debye): 5.6307
Isotropic polarizability alpha (Bohr^3): 91.98
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 2245.0549
Zero-point vibrational energy (Hartree): 0.147251
Internal energy at 0 K (Hartree): -364.793538
Internal energy at 298.15 K (Hartree): -364.78418
Enthalpy at 298.15 K (Hartree): -364.783236
Free energy at 298.15 K (Hartree): -364.829082
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1840.511507396
Atomization energy at 298.15 K (kcal/mol): -1850.638247638
Atomization enthalpy at 298.15 K (kcal/mol): -1860.714159651
Atomization free energy at 298.15 K (kcal/mol): -1720.1941867541