Molecule SMILES: c1cc(c(nc1)N)CO
Rotational constants A, B, C (GHz): 2.58173, 1.48382, 0.9556
Dipole moment mu (Debye): 0.8317
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1181.1169
Zero-point vibrational energy (Hartree): 0.138655
Internal energy at 0 K (Hartree): -418.067858
Internal energy at 298.15 K (Hartree): -418.059787
Enthalpy at 298.15 K (Hartree): -418.058843
Free energy at 298.15 K (Hartree): -418.100457
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1727.369752169
Atomization energy at 298.15 K (kcal/mol): -1737.414288732
Atomization enthalpy at 298.15 K (kcal/mol): -1746.89720474
Atomization free energy at 298.15 K (kcal/mol): -1611.325767817