Molecule SMILES: C#CC1(C#N)C2CNC12
Rotational constants A, B, C (GHz): 2.48579, 1.61059, 1.13997
Dipole moment mu (Debye): 4.6155
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1057.3175
Zero-point vibrational energy (Hartree): 0.112094
Internal energy at 0 K (Hartree): -379.589159
Internal energy at 298.15 K (Hartree): -379.581152
Enthalpy at 298.15 K (Hartree): -379.580208
Free energy at 298.15 K (Hartree): -379.621594
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1564.000294055
Atomization energy at 298.15 K (kcal/mol): -1572.308513215
Atomization enthalpy at 298.15 K (kcal/mol): -1580.605437213
Atomization free energy at 298.15 K (kcal/mol): -1461.4803836711