Molecule SMILES: c1c-2ncnc2non1
Rotational constants A, B, C (GHz): 4.13725, 1.7772, 1.24318
Dipole moment mu (Debye): 2.1402
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.128
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 871.4511
Zero-point vibrational energy (Hartree): 0.068228
Internal energy at 0 K (Hartree): -447.668446
Internal energy at 298.15 K (Hartree): -447.662852
Enthalpy at 298.15 K (Hartree): -447.661908
Free energy at 298.15 K (Hartree): -447.698445
Heat capacity at 298.15 K (cal/mol K): 21.644
Atomization energy at 0 K (kcal/mol): -1180.212024601
Atomization energy at 298.15 K (kcal/mol): -1186.478329475
Atomization enthalpy at 298.15 K (kcal/mol): -1192.403269453
Atomization free energy at 298.15 K (kcal/mol): -1102.033188327