Molecule SMILES: CNc1c(non1)N
Rotational constants A, B, C (GHz): 3.49929, 1.88303, 1.23856
Dipole moment mu (Debye): 4.9055
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 926.6816
Zero-point vibrational energy (Hartree): 0.108293
Internal energy at 0 K (Hartree): -411.99426
Internal energy at 298.15 K (Hartree): -411.986717
Enthalpy at 298.15 K (Hartree): -411.985773
Free energy at 298.15 K (Hartree): -412.026105
Heat capacity at 298.15 K (cal/mol K): 27.359
Atomization energy at 0 K (kcal/mol): -1287.826053047
Atomization energy at 298.15 K (kcal/mol): -1295.534373603
Atomization enthalpy at 298.15 K (kcal/mol): -1303.238929105
Atomization free energy at 298.15 K (kcal/mol): -1193.190793248