Molecule SMILES: C#CC12NC1CC1NC21
Rotational constants A, B, C (GHz): 3.31608, 1.42478, 1.23421
Dipole moment mu (Debye): 2.2082
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1043.3203
Zero-point vibrational energy (Hartree): 0.137158
Internal energy at 0 K (Hartree): -380.784814
Internal energy at 298.15 K (Hartree): -380.777435
Enthalpy at 298.15 K (Hartree): -380.776491
Free energy at 298.15 K (Hartree): -380.816325
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1686.432947536
Atomization energy at 298.15 K (kcal/mol): -1696.9123478361
Atomization enthalpy at 298.15 K (kcal/mol): -1706.395263844
Atomization free energy at 298.15 K (kcal/mol): -1569.962257064