Molecule SMILES: Cc1nnc2n1nn[nH]2
Rotational constants A, B, C (GHz): 3.53664, 1.76637, 1.18672
Dipole moment mu (Debye): 2.2209
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 946.4918
Zero-point vibrational energy (Hartree): 0.091376
Internal energy at 0 K (Hartree): -445.067675
Internal energy at 298.15 K (Hartree): -445.060839
Enthalpy at 298.15 K (Hartree): -445.059895
Free energy at 298.15 K (Hartree): -445.099
Heat capacity at 298.15 K (cal/mol K): 25.224
Atomization energy at 0 K (kcal/mol): -1269.514085409
Atomization energy at 298.15 K (kcal/mol): -1276.777502084
Atomization enthalpy at 298.15 K (kcal/mol): -1283.888434072
Atomization free energy at 298.15 K (kcal/mol): -1178.436174131