Molecule SMILES: Cn1c(c(c(n1)O)N)O
Rotational constants A, B, C (GHz): 2.35951, 1.65418, 0.98353
Dipole moment mu (Debye): 0.8338
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1145.6279
Zero-point vibrational energy (Hartree): 0.125142
Internal energy at 0 K (Hartree): -471.218207
Internal energy at 298.15 K (Hartree): -471.209112
Enthalpy at 298.15 K (Hartree): -471.208168
Free energy at 298.15 K (Hartree): -471.252186
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1536.435078703
Atomization energy at 298.15 K (kcal/mol): -1544.947238288
Atomization enthalpy at 298.15 K (kcal/mol): -1553.837158291
Atomization free energy at 298.15 K (kcal/mol): -1427.378407066