Molecule SMILES: c1cc(c(nc1)N)O
Rotational constants A, B, C (GHz): 3.37699, 2.34684, 1.38597
Dipole moment mu (Debye): 2.659
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 832.4473
Zero-point vibrational energy (Hartree): 0.109812
Internal energy at 0 K (Hartree): -378.787816
Internal energy at 298.15 K (Hartree): -378.781104
Enthalpy at 298.15 K (Hartree): -378.78016
Free energy at 298.15 K (Hartree): -378.818217
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1455.831547653
Atomization energy at 298.15 K (kcal/mol): -1464.062583206
Atomization enthalpy at 298.15 K (kcal/mol): -1471.767138708
Atomization free energy at 298.15 K (kcal/mol): -1360.906378696