Molecule SMILES: c1c(c(c([nH]1)O)N)O
Rotational constants A, B, C (GHz): 3.33145, 2.02498, 1.26812
Dipole moment mu (Debye): 3.1561
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 885.5535
Zero-point vibrational energy (Hartree): 0.107805
Internal energy at 0 K (Hartree): -415.872998
Internal energy at 298.15 K (Hartree): -415.865024
Enthalpy at 298.15 K (Hartree): -415.864079
Free energy at 298.15 K (Hartree): -415.904643
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1372.608166528
Atomization energy at 298.15 K (kcal/mol): -1380.046658214
Atomization enthalpy at 298.15 K (kcal/mol): -1387.750586207
Atomization free energy at 298.15 K (kcal/mol): -1278.207595095