Molecule SMILES: C#CC1CC2=NCCN12
Rotational constants A, B, C (GHz): 3.06245, 1.45254, 1.20391
Dipole moment mu (Debye): 2.3071
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1060.8603
Zero-point vibrational energy (Hartree): 0.137225
Internal energy at 0 K (Hartree): -380.818604
Internal energy at 298.15 K (Hartree): -380.810929
Enthalpy at 298.15 K (Hartree): -380.809985
Free energy at 298.15 K (Hartree): -380.850839
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1707.636476646
Atomization energy at 298.15 K (kcal/mol): -1717.9301342821
Atomization enthalpy at 298.15 K (kcal/mol): -1727.41305029
Atomization free energy at 298.15 K (kcal/mol): -1591.6201026901