Molecule SMILES: c1cnc-2ncnc2[nH]1
Rotational constants A, B, C (GHz): 3.97474, 1.8274, 1.25185
Dipole moment mu (Debye): 5.756
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 897.1518
Zero-point vibrational energy (Hartree): 0.09506
Internal energy at 0 K (Hartree): -411.85083
Internal energy at 298.15 K (Hartree): -411.845221
Enthalpy at 298.15 K (Hartree): -411.844276
Free energy at 298.15 K (Hartree): -411.880718
Heat capacity at 298.15 K (cal/mol K): 22.539
Atomization energy at 0 K (kcal/mol): -1430.992858906
Atomization energy at 298.15 K (kcal/mol): -1439.027484142
Atomization enthalpy at 298.15 K (kcal/mol): -1446.137788621
Atomization free energy at 298.15 K (kcal/mol): -1339.629431033