Molecule SMILES: c1c(c(cnc1O)N)O
Rotational constants A, B, C (GHz): 3.23761, 1.3589, 0.95819
Dipole moment mu (Debye): 2.1759
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1141.9714
Zero-point vibrational energy (Hartree): 0.114627
Internal energy at 0 K (Hartree): -454.014926
Internal energy at 298.15 K (Hartree): -454.00714
Enthalpy at 298.15 K (Hartree): -454.006196
Free energy at 298.15 K (Hartree): -454.046752
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1557.821212932
Atomization energy at 298.15 K (kcal/mol): -1566.266856563
Atomization enthalpy at 298.15 K (kcal/mol): -1574.563780561
Atomization free energy at 298.15 K (kcal/mol): -1454.407102223