Molecule SMILES: c1c(c(cnc1N)O)O
Rotational constants A, B, C (GHz): 3.26841, 1.35756, 0.96002
Dipole moment mu (Debye): 1.3826
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1142.9481
Zero-point vibrational energy (Hartree): 0.114122
Internal energy at 0 K (Hartree): -454.011911
Internal energy at 298.15 K (Hartree): -454.003871
Enthalpy at 298.15 K (Hartree): -454.002927
Free energy at 298.15 K (Hartree): -454.044084
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1555.929273297
Atomization energy at 298.15 K (kcal/mol): -1564.215529642
Atomization enthalpy at 298.15 K (kcal/mol): -1572.51245364
Atomization free energy at 298.15 K (kcal/mol): -1452.732908211