Molecule SMILES: C1C2CC3=NNC=C3C12
Rotational constants A, B, C (GHz): 3.92909, 1.55507, 1.21994
Dipole moment mu (Debye): 1.8603
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1000.1062
Zero-point vibrational energy (Hartree): 0.140649
Internal energy at 0 K (Hartree): -380.884954
Internal energy at 298.15 K (Hartree): -380.878487
Enthalpy at 298.15 K (Hartree): -380.877543
Free energy at 298.15 K (Hartree): -380.915547
Heat capacity at 298.15 K (cal/mol K): 26.838
Atomization energy at 0 K (kcal/mol): -1749.271698796
Atomization energy at 298.15 K (kcal/mol): -1760.323387304
Atomization enthalpy at 298.15 K (kcal/mol): -1769.806303312
Atomization free energy at 298.15 K (kcal/mol): -1632.2249550621