Molecule SMILES: Cn1c2conc2nn1
Rotational constants A, B, C (GHz): 3.69893, 1.65181, 1.15022
Dipole moment mu (Debye): 5.9543
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 969.2638
Zero-point vibrational energy (Hartree): 0.091007
Internal energy at 0 K (Hartree): -448.865467
Internal energy at 298.15 K (Hartree): -448.858789
Enthalpy at 298.15 K (Hartree): -448.857844
Free energy at 298.15 K (Hartree): -448.896801
Heat capacity at 298.15 K (cal/mol K): 24.729
Atomization energy at 0 K (kcal/mol): -1303.501855376
Atomization energy at 298.15 K (kcal/mol): -1310.865045982
Atomization enthalpy at 298.15 K (kcal/mol): -1317.975350461
Atomization free energy at 298.15 K (kcal/mol): -1212.789781845