Molecule SMILES: C1Cc2nc(nn2C1)O
Rotational constants A, B, C (GHz): 4.74904, 1.27503, 1.02758
Dipole moment mu (Debye): 3.8475
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1112.6867
Zero-point vibrational energy (Hartree): 0.128606
Internal energy at 0 K (Hartree): -434.111499
Internal energy at 298.15 K (Hartree): -434.104467
Enthalpy at 298.15 K (Hartree): -434.103522
Free energy at 298.15 K (Hartree): -434.143078
Heat capacity at 298.15 K (cal/mol K): 26.9
Atomization energy at 0 K (kcal/mol): -1606.150701094
Atomization energy at 298.15 K (kcal/mol): -1615.958039255
Atomization enthalpy at 298.15 K (kcal/mol): -1624.847331749
Atomization free energy at 298.15 K (kcal/mol): -1495.844031529