Molecule SMILES: c1c(cc(cc1N)O)N
Rotational constants A, B, C (GHz): 1.82319, 1.81828, 0.91199
Dipole moment mu (Debye): 1.6573
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1226.7761
Zero-point vibrational energy (Hartree): 0.137876
Internal energy at 0 K (Hartree): -418.077591
Internal energy at 298.15 K (Hartree): -418.069211
Enthalpy at 298.15 K (Hartree): -418.068266
Free energy at 298.15 K (Hartree): -418.109773
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1733.477297266
Atomization energy at 298.15 K (kcal/mol): -1743.327933548
Atomization enthalpy at 298.15 K (kcal/mol): -1752.810222047
Atomization free energy at 298.15 K (kcal/mol): -1617.171641661