Molecule SMILES: CN1C(C#N)C1(C)C#C
Rotational constants A, B, C (GHz): 2.72569, 1.19405, 1.07977
Dipole moment mu (Debye): 2.7927
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1189.1567
Zero-point vibrational energy (Hartree): 0.13264
Internal energy at 0 K (Hartree): -380.817912
Internal energy at 298.15 K (Hartree): -380.808157
Enthalpy at 298.15 K (Hartree): -380.807213
Free energy at 298.15 K (Hartree): -380.852173
Heat capacity at 298.15 K (cal/mol K): 35.295
Atomization energy at 0 K (kcal/mol): -1707.202240418
Atomization energy at 298.15 K (kcal/mol): -1716.190679334
Atomization enthalpy at 298.15 K (kcal/mol): -1725.673595342
Atomization free energy at 298.15 K (kcal/mol): -1592.457199696