Molecule SMILES: C#CC1=CCCC1C#N
Rotational constants A, B, C (GHz): 2.07529, 1.60422, 1.02374
Dipole moment mu (Debye): 4.0754
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1161.5915
Zero-point vibrational energy (Hartree): 0.124511
Internal energy at 0 K (Hartree): -363.612966
Internal energy at 298.15 K (Hartree): -363.604638
Enthalpy at 298.15 K (Hartree): -363.603694
Free energy at 298.15 K (Hartree): -363.646289
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1727.543572162
Atomization energy at 298.15 K (kcal/mol): -1736.5395411861
Atomization enthalpy at 298.15 K (kcal/mol): -1745.429461189
Atomization free energy at 298.15 K (kcal/mol): -1619.2035158031