Molecule SMILES: CN1C(CC#C)C1C#C
Rotational constants A, B, C (GHz): 2.93084, 1.05804, 0.96179
Dipole moment mu (Debye): 0.9701
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1291.0888
Zero-point vibrational energy (Hartree): 0.144045
Internal energy at 0 K (Hartree): -364.708075
Internal energy at 298.15 K (Hartree): -364.698254
Enthalpy at 298.15 K (Hartree): -364.69731
Free energy at 298.15 K (Hartree): -364.742936
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -1786.882705729
Atomization energy at 298.15 K (kcal/mol): -1796.7189093041
Atomization enthalpy at 298.15 K (kcal/mol): -1806.794821317
Atomization free energy at 298.15 K (kcal/mol): -1666.13679644