Molecule SMILES: C1C2CN1C1=CN=NN21
Rotational constants A, B, C (GHz): 4.30139, 1.693, 1.47281
Dipole moment mu (Debye): 4.836
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 870.1677
Zero-point vibrational energy (Hartree): 0.116815
Internal energy at 0 K (Hartree): -412.905935
Internal energy at 298.15 K (Hartree): -412.900145
Enthalpy at 298.15 K (Hartree): -412.899201
Free energy at 298.15 K (Hartree): -412.936211
Heat capacity at 298.15 K (cal/mol K): 23.508
Atomization energy at 0 K (kcal/mol): -1465.229122437
Atomization energy at 298.15 K (kcal/mol): -1474.9272740321
Atomization enthalpy at 298.15 K (kcal/mol): -1483.22419803
Atomization free energy at 298.15 K (kcal/mol): -1360.7382062841