Molecule SMILES: c1cc(nc(c1)O)N
Rotational constants A, B, C (GHz): 3.68126, 2.00239, 1.29815
Dipole moment mu (Debye): 2.1884
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 878.8866
Zero-point vibrational energy (Hartree): 0.110275
Internal energy at 0 K (Hartree): -378.803059
Internal energy at 298.15 K (Hartree): -378.796514
Enthalpy at 298.15 K (Hartree): -378.795569
Free energy at 298.15 K (Hartree): -378.833388
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1465.3966673401
Atomization energy at 298.15 K (kcal/mol): -1473.7324968961
Atomization enthalpy at 298.15 K (kcal/mol): -1481.436424889
Atomization free energy at 298.15 K (kcal/mol): -1370.426317735