Molecule SMILES: CC1C=CC2=C1NC=N2
Rotational constants A, B, C (GHz): 3.22476, 1.62863, 1.14777
Dipole moment mu (Debye): 3.8226
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1047.6617
Zero-point vibrational energy (Hartree): 0.139242
Internal energy at 0 K (Hartree): -380.91275
Internal energy at 298.15 K (Hartree): -380.905548
Enthalpy at 298.15 K (Hartree): -380.904604
Free energy at 298.15 K (Hartree): -380.944238
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1766.7139389601
Atomization energy at 298.15 K (kcal/mol): -1777.3044083531
Atomization enthalpy at 298.15 K (kcal/mol): -1786.787324361
Atomization free energy at 298.15 K (kcal/mol): -1650.2288157811