Molecule SMILES: C1c2c(non2)NC=N1
Rotational constants A, B, C (GHz): 3.85681, 1.65604, 1.16681
Dipole moment mu (Debye): 3.4453
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 943.1136
Zero-point vibrational energy (Hartree): 0.092248
Internal energy at 0 K (Hartree): -448.897081
Internal energy at 298.15 K (Hartree): -448.8906
Enthalpy at 298.15 K (Hartree): -448.889655
Free energy at 298.15 K (Hartree): -448.928495
Heat capacity at 298.15 K (cal/mol K): 24.453
Atomization energy at 0 K (kcal/mol): -1323.339924902
Atomization energy at 298.15 K (kcal/mol): -1330.826734781
Atomization enthalpy at 298.15 K (kcal/mol): -1337.93703926
Atomization free energy at 298.15 K (kcal/mol): -1232.678052091