Molecule SMILES: N#CC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 4.393, 1.24826, 1.05989
Dipole moment mu (Debye): 3.6829
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1059.9278
Zero-point vibrational energy (Hartree): 0.092238
Internal energy at 0 K (Hartree): -411.775593
Internal energy at 298.15 K (Hartree): -411.768754
Enthalpy at 298.15 K (Hartree): -411.76781
Free energy at 298.15 K (Hartree): -411.807624
Heat capacity at 298.15 K (cal/mol K): 24.435
Atomization energy at 0 K (kcal/mol): -1383.780964273
Atomization energy at 298.15 K (kcal/mol): -1391.043753439
Atomization enthalpy at 298.15 K (kcal/mol): -1398.154685427
Atomization free energy at 298.15 K (kcal/mol): -1293.762288187