Molecule SMILES: NC1=C2C3CC3N2N=N1
Rotational constants A, B, C (GHz): 3.56393, 1.60523, 1.2372
Dipole moment mu (Debye): 4.4422
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 977.9277
Zero-point vibrational energy (Hartree): 0.115114
Internal energy at 0 K (Hartree): -412.908645
Internal energy at 298.15 K (Hartree): -412.901801
Enthalpy at 298.15 K (Hartree): -412.900857
Free energy at 298.15 K (Hartree): -412.939802
Heat capacity at 298.15 K (cal/mol K): 26.924
Atomization energy at 0 K (kcal/mol): -1466.929671827
Atomization energy at 298.15 K (kcal/mol): -1475.966428936
Atomization enthalpy at 298.15 K (kcal/mol): -1484.263352934
Atomization free energy at 298.15 K (kcal/mol): -1362.991591103