Molecule SMILES: Cn1c(cc(c1O)O)N
Rotational constants A, B, C (GHz): 2.4949, 1.53928, 0.96451
Dipole moment mu (Debye): 1.7416
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.1652
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1175.4351
Zero-point vibrational energy (Hartree): 0.135081
Internal energy at 0 K (Hartree): -455.158551
Internal energy at 298.15 K (Hartree): -455.14869
Enthalpy at 298.15 K (Hartree): -455.147746
Free energy at 298.15 K (Hartree): -455.193203
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -1647.604573143
Atomization energy at 298.15 K (kcal/mol): -1656.525241087
Atomization enthalpy at 298.15 K (kcal/mol): -1666.008157095
Atomization free energy at 298.15 K (kcal/mol): -1532.592841096