Molecule SMILES: C#CC#CC1CC1C#N
Rotational constants A, B, C (GHz): 3.0697, 0.88399, 0.72134
Dipole moment mu (Debye): 4.0597
Isotropic polarizability alpha (Bohr^3): 90.18
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1495.2842
Zero-point vibrational energy (Hartree): 0.099557
Internal energy at 0 K (Hartree): -362.358532
Internal energy at 298.15 K (Hartree): -362.349893
Enthalpy at 298.15 K (Hartree): -362.348949
Free energy at 298.15 K (Hartree): -362.392543
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1568.2265671701
Atomization energy at 298.15 K (kcal/mol): -1575.2502754071
Atomization enthalpy at 298.15 K (kcal/mol): -1582.9542034
Atomization free energy at 298.15 K (kcal/mol): -1473.6891987751