Molecule SMILES: Cc1c(c(n[nH]1)O)O
Rotational constants A, B, C (GHz): 3.44514, 2.00678, 1.27824
Dipole moment mu (Debye): 1.0974
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 894.7561
Zero-point vibrational energy (Hartree): 0.106841
Internal energy at 0 K (Hartree): -415.879538
Internal energy at 298.15 K (Hartree): -415.871165
Enthalpy at 298.15 K (Hartree): -415.870221
Free energy at 298.15 K (Hartree): -415.912481
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1376.7120753881
Atomization energy at 298.15 K (kcal/mol): -1383.900190983
Atomization enthalpy at 298.15 K (kcal/mol): -1391.604746485
Atomization free energy at 298.15 K (kcal/mol): -1283.126010637