Molecule SMILES: CC12NC1C1NC21C#C
Rotational constants A, B, C (GHz): 2.73275, 1.64973, 1.1873
Dipole moment mu (Debye): 2.7153
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1049.2809
Zero-point vibrational energy (Hartree): 0.134198
Internal energy at 0 K (Hartree): -380.730865
Internal energy at 298.15 K (Hartree): -380.72266
Enthalpy at 298.15 K (Hartree): -380.721716
Free energy at 298.15 K (Hartree): -380.763138
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1652.579464495
Atomization energy at 298.15 K (kcal/mol): -1662.5405423611
Atomization enthalpy at 298.15 K (kcal/mol): -1672.023458369
Atomization free energy at 298.15 K (kcal/mol): -1536.5869358811