Molecule SMILES: c1cc(c(nc1)CO)N
Rotational constants A, B, C (GHz): 2.93418, 1.44959, 1.01998
Dipole moment mu (Debye): 2.4632
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1137.6425
Zero-point vibrational energy (Hartree): 0.138934
Internal energy at 0 K (Hartree): -418.065346
Internal energy at 298.15 K (Hartree): -418.057497
Enthalpy at 298.15 K (Hartree): -418.056553
Free energy at 298.15 K (Hartree): -418.097513
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1725.793449561
Atomization energy at 298.15 K (kcal/mol): -1735.977293122
Atomization enthalpy at 298.15 K (kcal/mol): -1745.46020913
Atomization free energy at 298.15 K (kcal/mol): -1609.478381321