Molecule SMILES: CN1C(CC1C#N)C#C
Rotational constants A, B, C (GHz): 3.62132, 1.06592, 0.9161
Dipole moment mu (Debye): 4.1502
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1262.4617
Zero-point vibrational energy (Hartree): 0.134651
Internal energy at 0 K (Hartree): -380.821318
Internal energy at 298.15 K (Hartree): -380.812257
Enthalpy at 298.15 K (Hartree): -380.811313
Free energy at 298.15 K (Hartree): -380.855274
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1709.3395360721
Atomization energy at 298.15 K (kcal/mol): -1718.763466234
Atomization enthalpy at 298.15 K (kcal/mol): -1728.246382242
Atomization free energy at 298.15 K (kcal/mol): -1594.4031051051