Molecule SMILES: c1c(non1)N
Rotational constants A, B, C (GHz): 9.71106, 3.71523, 2.69493
Dipole moment mu (Debye): 4.3899
Isotropic polarizability alpha (Bohr^3): 40.64
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 441.3213
Zero-point vibrational energy (Hartree): 0.062933
Internal energy at 0 K (Hartree): -317.364547
Internal energy at 298.15 K (Hartree): -317.359794
Enthalpy at 298.15 K (Hartree): -317.35885
Free energy at 298.15 K (Hartree): -317.392436
Heat capacity at 298.15 K (cal/mol K): 17.141
Atomization energy at 0 K (kcal/mol): -849.660991198
Atomization energy at 298.15 K (kcal/mol): -854.676670635
Atomization enthalpy at 298.15 K (kcal/mol): -859.41750113
Atomization free energy at 298.15 K (kcal/mol): -791.162092182