Molecule SMILES: CC1=CNN=C(C)C1=N
Rotational constants A, B, C (GHz): 2.41766, 1.73744, 1.02364
Dipole moment mu (Debye): 3.2347
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1153.1219
Zero-point vibrational energy (Hartree): 0.149161
Internal energy at 0 K (Hartree): -398.155565
Internal energy at 298.15 K (Hartree): -398.147065
Enthalpy at 298.15 K (Hartree): -398.146121
Free energy at 298.15 K (Hartree): -398.188318
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1770.135745537
Atomization energy at 298.15 K (kcal/mol): -1780.799633483
Atomization enthalpy at 298.15 K (kcal/mol): -1790.875545496
Atomization free energy at 298.15 K (kcal/mol): -1647.450833438