Molecule SMILES: Cc1c(c([nH]c1N)O)C
Rotational constants A, B, C (GHz): 2.23791, 1.55099, 0.9312
Dipole moment mu (Debye): 0.5708
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.168
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1253.3988
Zero-point vibrational energy (Hartree): 0.157831
Internal energy at 0 K (Hartree): -419.246348
Internal energy at 298.15 K (Hartree): -419.235746
Enthalpy at 298.15 K (Hartree): -419.234801
Free energy at 298.15 K (Hartree): -419.281968
Heat capacity at 298.15 K (cal/mol K): 37.578
Atomization energy at 0 K (kcal/mol): -1839.031213665
Atomization energy at 298.15 K (kcal/mol): -1849.264630437
Atomization enthalpy at 298.15 K (kcal/mol): -1859.932910946
Atomization free energy at 298.15 K (kcal/mol): -1711.5119722301