Molecule SMILES: CC1C=CC2=NC=NN12
Rotational constants A, B, C (GHz): 3.23909, 1.77714, 1.22387
Dipole moment mu (Debye): 3.7498
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 983.4862
Zero-point vibrational energy (Hartree): 0.127909
Internal energy at 0 K (Hartree): -396.967655
Internal energy at 298.15 K (Hartree): -396.960774
Enthalpy at 298.15 K (Hartree): -396.95983
Free energy at 298.15 K (Hartree): -396.998986
Heat capacity at 298.15 K (cal/mol K): 26.545
Atomization energy at 0 K (kcal/mol): -1652.563149261
Atomization energy at 298.15 K (kcal/mol): -1662.4658687901
Atomization enthalpy at 298.15 K (kcal/mol): -1671.355788793
Atomization free energy at 298.15 K (kcal/mol): -1542.3568811361