Molecule SMILES: C1c2c(nn[nH]2)C(=N1)N
Rotational constants A, B, C (GHz): 3.38544, 1.66314, 1.12366
Dipole moment mu (Debye): 2.2638
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 991.778
Zero-point vibrational energy (Hartree): 0.105095
Internal energy at 0 K (Hartree): -429.051445
Internal energy at 298.15 K (Hartree): -429.044704
Enthalpy at 298.15 K (Hartree): -429.04376
Free energy at 298.15 K (Hartree): -429.082381
Heat capacity at 298.15 K (cal/mol K): 26.379
Atomization energy at 0 K (kcal/mol): -1407.933785683
Atomization energy at 298.15 K (kcal/mol): -1416.1459959661
Atomization enthalpy at 298.15 K (kcal/mol): -1423.849923959
Atomization free energy at 298.15 K (kcal/mol): -1310.234399437