Molecule SMILES: c1nc(on1)N
Rotational constants A, B, C (GHz): 9.86886, 3.93452, 2.81731
Dipole moment mu (Debye): 3.0643
Isotropic polarizability alpha (Bohr^3): 40.19
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 427.0676
Zero-point vibrational energy (Hartree): 0.063595
Internal energy at 0 K (Hartree): -317.41389
Internal energy at 298.15 K (Hartree): -317.409159
Enthalpy at 298.15 K (Hartree): -317.408214
Free energy at 298.15 K (Hartree): -317.441698
Heat capacity at 298.15 K (cal/mol K): 17.011
Atomization energy at 0 K (kcal/mol): -880.624167785
Atomization energy at 298.15 K (kcal/mol): -885.65365242
Atomization enthalpy at 298.15 K (kcal/mol): -890.393855406
Atomization free energy at 298.15 K (kcal/mol): -822.07444054