Molecule SMILES: Cc1conc1C(=N)N
Rotational constants A, B, C (GHz): 2.59762, 1.57942, 0.98952
Dipole moment mu (Debye): 0.7434
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1140.3583
Zero-point vibrational energy (Hartree): 0.125124
Internal energy at 0 K (Hartree): -434.078732
Internal energy at 298.15 K (Hartree): -434.070311
Enthalpy at 298.15 K (Hartree): -434.069367
Free energy at 298.15 K (Hartree): -434.111969
Heat capacity at 298.15 K (cal/mol K): 31.263
Atomization energy at 0 K (kcal/mol): -1585.589113691
Atomization energy at 298.15 K (kcal/mol): -1594.524841851
Atomization enthalpy at 298.15 K (kcal/mol): -1603.414761854
Atomization free energy at 298.15 K (kcal/mol): -1476.322854048