Molecule SMILES: Cc1cc(on1)C(=N)N
Rotational constants A, B, C (GHz): 4.4892, 1.05264, 0.85774
Dipole moment mu (Debye): 1.2281
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1309.0124
Zero-point vibrational energy (Hartree): 0.124681
Internal energy at 0 K (Hartree): -434.081501
Internal energy at 298.15 K (Hartree): -434.07294
Enthalpy at 298.15 K (Hartree): -434.071996
Free energy at 298.15 K (Hartree): -434.114983
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1587.326686112
Atomization energy at 298.15 K (kcal/mol): -1596.174563012
Atomization enthalpy at 298.15 K (kcal/mol): -1605.064483015
Atomization free energy at 298.15 K (kcal/mol): -1478.214166174