Molecule SMILES: C#CC12NCC1C2C#N
Rotational constants A, B, C (GHz): 2.9173, 1.32182, 1.10126
Dipole moment mu (Debye): 5.2813
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1104.2607
Zero-point vibrational energy (Hartree): 0.112342
Internal energy at 0 K (Hartree): -379.597572
Internal energy at 298.15 K (Hartree): -379.589537
Enthalpy at 298.15 K (Hartree): -379.588593
Free energy at 298.15 K (Hartree): -379.630188
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1569.279527272
Atomization energy at 298.15 K (kcal/mol): -1577.5701761801
Atomization enthalpy at 298.15 K (kcal/mol): -1585.867100178
Atomization free energy at 298.15 K (kcal/mol): -1466.873196017