Molecule SMILES: c1cn2c([nH]1)ncn2
Rotational constants A, B, C (GHz): 5.54745, 2.39148, 1.67108
Dipole moment mu (Debye): 4.256
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 694.1774
Zero-point vibrational energy (Hartree): 0.08858
Internal energy at 0 K (Hartree): -373.732806
Internal energy at 298.15 K (Hartree): -373.727447
Enthalpy at 298.15 K (Hartree): -373.726503
Free energy at 298.15 K (Hartree): -373.762037
Heat capacity at 298.15 K (cal/mol K): 20.94
Atomization energy at 0 K (kcal/mol): -1260.779787638
Atomization energy at 298.15 K (kcal/mol): -1268.082109871
Atomization enthalpy at 298.15 K (kcal/mol): -1274.600673363
Atomization free energy at 298.15 K (kcal/mol): -1178.131204757