Molecule SMILES: C1c2c(nn[nH]2)OC=N1
Rotational constants A, B, C (GHz): 3.89446, 1.68924, 1.18677
Dipole moment mu (Debye): 3.8739
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 930.9961
Zero-point vibrational energy (Hartree): 0.093339
Internal energy at 0 K (Hartree): -448.924443
Internal energy at 298.15 K (Hartree): -448.918283
Enthalpy at 298.15 K (Hartree): -448.917339
Free energy at 298.15 K (Hartree): -448.955215
Heat capacity at 298.15 K (cal/mol K): 23.516
Atomization energy at 0 K (kcal/mol): -1340.50982616
Atomization energy at 298.15 K (kcal/mol): -1348.198066428
Atomization enthalpy at 298.15 K (kcal/mol): -1355.308998416
Atomization free energy at 298.15 K (kcal/mol): -1249.445092571