Molecule SMILES: CNc1cc(c([nH]1)O)N
Rotational constants A, B, C (GHz): 3.36903, 1.07261, 0.82285
Dipole moment mu (Debye): 1.483
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.1518
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1373.8884
Zero-point vibrational energy (Hartree): 0.148122
Internal energy at 0 K (Hartree): -435.275296
Internal energy at 298.15 K (Hartree): -435.265671
Enthalpy at 298.15 K (Hartree): -435.264727
Free energy at 298.15 K (Hartree): -435.30937
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -1708.5921728531
Atomization energy at 298.15 K (kcal/mol): -1718.549485665
Atomization enthalpy at 298.15 K (kcal/mol): -1728.625397678
Atomization free energy at 298.15 K (kcal/mol): -1586.480176471