Molecule SMILES: c1c(c(co1)NC=N)N
Rotational constants A, B, C (GHz): 2.99048, 1.30171, 0.9104
Dipole moment mu (Debye): 3.6053
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1217.0527
Zero-point vibrational energy (Hartree): 0.126354
Internal energy at 0 K (Hartree): -434.083748
Internal energy at 298.15 K (Hartree): -434.07541
Enthalpy at 298.15 K (Hartree): -434.074465
Free energy at 298.15 K (Hartree): -434.116891
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1588.7366988351
Atomization energy at 298.15 K (kcal/mol): -1597.724510242
Atomization enthalpy at 298.15 K (kcal/mol): -1606.613802736
Atomization free energy at 298.15 K (kcal/mol): -1479.411453346