Molecule SMILES: CC1=NCC2(CN12)C#C
Rotational constants A, B, C (GHz): 3.80653, 1.2104, 1.0907
Dipole moment mu (Debye): 1.2888
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1150.3846
Zero-point vibrational energy (Hartree): 0.135322
Internal energy at 0 K (Hartree): -380.829102
Internal energy at 298.15 K (Hartree): -380.820859
Enthalpy at 298.15 K (Hartree): -380.819914
Free energy at 298.15 K (Hartree): -380.861632
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -1714.224066128
Atomization energy at 298.15 K (kcal/mol): -1724.161298652
Atomization enthalpy at 298.15 K (kcal/mol): -1733.643587151
Atomization free energy at 298.15 K (kcal/mol): -1598.392807327