Molecule SMILES: C1C2CN1C1=C2NN=N1
Rotational constants A, B, C (GHz): 4.26737, 1.64908, 1.4328
Dipole moment mu (Debye): 5.9374
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 885.6048
Zero-point vibrational energy (Hartree): 0.117087
Internal energy at 0 K (Hartree): -412.894297
Internal energy at 298.15 K (Hartree): -412.888445
Enthalpy at 298.15 K (Hartree): -412.887501
Free energy at 298.15 K (Hartree): -412.924532
Heat capacity at 298.15 K (cal/mol K): 23.977
Atomization energy at 0 K (kcal/mol): -1457.926172695
Atomization energy at 298.15 K (kcal/mol): -1467.585418732
Atomization enthalpy at 298.15 K (kcal/mol): -1475.88234273
Atomization free energy at 298.15 K (kcal/mol): -1353.409528673