Molecule SMILES: CC1=CC=NC=NC1=N
Rotational constants A, B, C (GHz): 2.65161, 1.71243, 1.16541
Dipole moment mu (Debye): 2.4762
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1046.2029
Zero-point vibrational energy (Hartree): 0.12583
Internal energy at 0 K (Hartree): -396.950562
Internal energy at 298.15 K (Hartree): -396.942763
Enthalpy at 298.15 K (Hartree): -396.941819
Free energy at 298.15 K (Hartree): -396.982928
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1641.837137924
Atomization energy at 298.15 K (kcal/mol): -1651.1638041911
Atomization enthalpy at 298.15 K (kcal/mol): -1660.053724194
Atomization free energy at 298.15 K (kcal/mol): -1532.2803416141