Molecule SMILES: CNc1cc(c([nH]1)N)O
Rotational constants A, B, C (GHz): 3.2574, 1.06309, 0.85063
Dipole moment mu (Debye): 1.4181
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.1675
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1363.5469
Zero-point vibrational energy (Hartree): 0.147938
Internal energy at 0 K (Hartree): -435.276628
Internal energy at 298.15 K (Hartree): -435.266656
Enthalpy at 298.15 K (Hartree): -435.265711
Free energy at 298.15 K (Hartree): -435.311948
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -1709.4280148411
Atomization energy at 298.15 K (kcal/mol): -1719.1675820301
Atomization enthalpy at 298.15 K (kcal/mol): -1729.242866534
Atomization free energy at 298.15 K (kcal/mol): -1588.097894673