Molecule SMILES: c1c(c(no1)C(=N)N)N
Rotational constants A, B, C (GHz): 2.69753, 1.56127, 1.00698
Dipole moment mu (Debye): 4.8289
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1103.7822
Zero-point vibrational energy (Hartree): 0.115107
Internal energy at 0 K (Hartree): -450.11957
Internal energy at 298.15 K (Hartree): -450.111651
Enthalpy at 298.15 K (Hartree): -450.110707
Free energy at 298.15 K (Hartree): -450.152173
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1462.611154889
Atomization energy at 298.15 K (kcal/mol): -1470.972712314
Atomization enthalpy at 298.15 K (kcal/mol): -1479.269636312
Atomization free energy at 298.15 K (kcal/mol): -1359.324428507