Molecule SMILES: c1c2c(no1)C(=NC2)N
Rotational constants A, B, C (GHz): 3.32421, 1.66202, 1.11632
Dipole moment mu (Debye): 1.1903
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 998.5829
Zero-point vibrational energy (Hartree): 0.104148
Internal energy at 0 K (Hartree): -432.867473
Internal energy at 298.15 K (Hartree): -432.860769
Enthalpy at 298.15 K (Hartree): -432.859825
Free energy at 298.15 K (Hartree): -432.898383
Heat capacity at 298.15 K (cal/mol K): 26.364
Atomization energy at 0 K (kcal/mol): -1453.364809774
Atomization energy at 298.15 K (kcal/mol): -1461.600865399
Atomization enthalpy at 298.15 K (kcal/mol): -1469.304793392
Atomization free energy at 298.15 K (kcal/mol): -1356.00929846