Molecule SMILES: Cc1c(c(c[nH]1)O)N
Rotational constants A, B, C (GHz): 3.29712, 1.97482, 1.25298
Dipole moment mu (Debye): 3.3265
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 938.671
Zero-point vibrational energy (Hartree): 0.13127
Internal energy at 0 K (Hartree): -379.951166
Internal energy at 298.15 K (Hartree): -379.942805
Enthalpy at 298.15 K (Hartree): -379.941861
Free energy at 298.15 K (Hartree): -379.983556
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1557.992522889
Atomization energy at 298.15 K (kcal/mol): -1566.9659015891
Atomization enthalpy at 298.15 K (kcal/mol): -1575.856449101
Atomization free energy at 298.15 K (kcal/mol): -1450.944507561