Molecule SMILES: C#CC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.71419, 1.70073, 1.29153
Dipole moment mu (Debye): 3.8151
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1066.7353
Zero-point vibrational energy (Hartree): 0.09838
Internal energy at 0 K (Hartree): -362.339219
Internal energy at 298.15 K (Hartree): -362.330452
Enthalpy at 298.15 K (Hartree): -362.329507
Free energy at 298.15 K (Hartree): -362.372838
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1556.1074858531
Atomization energy at 298.15 K (kcal/mol): -1563.0508729381
Atomization enthalpy at 298.15 K (kcal/mol): -1570.754173422
Atomization free energy at 298.15 K (kcal/mol): -1461.3241339301