Molecule SMILES: C#CC1NCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.67997, 1.01236, 0.88803
Dipole moment mu (Debye): 3.5767
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1275.912
Zero-point vibrational energy (Hartree): 0.11316
Internal energy at 0 K (Hartree): -379.643723
Internal energy at 298.15 K (Hartree): -379.635456
Enthalpy at 298.15 K (Hartree): -379.634512
Free energy at 298.15 K (Hartree): -379.677195
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1598.2396951311
Atomization energy at 298.15 K (kcal/mol): -1606.384761951
Atomization enthalpy at 298.15 K (kcal/mol): -1614.681685949
Atomization free energy at 298.15 K (kcal/mol): -1496.37051158