Molecule SMILES: C#CC1NC=NC11CC1
Rotational constants A, B, C (GHz): 2.33145, 1.75474, 1.19184
Dipole moment mu (Debye): 2.2168
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1056.0726
Zero-point vibrational energy (Hartree): 0.136405
Internal energy at 0 K (Hartree): -380.829049
Internal energy at 298.15 K (Hartree): -380.821032
Enthalpy at 298.15 K (Hartree): -380.820087
Free energy at 298.15 K (Hartree): -380.861668
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1714.190808151
Atomization energy at 298.15 K (kcal/mol): -1724.269857709
Atomization enthalpy at 298.15 K (kcal/mol): -1733.752146208
Atomization free energy at 298.15 K (kcal/mol): -1598.415397651