Molecule SMILES: c1c([nH]c(n1)O)O
Rotational constants A, B, C (GHz): 7.27394, 2.15911, 1.66492
Dipole moment mu (Debye): 1.5885
Isotropic polarizability alpha (Bohr^3): 47.59
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 671.6545
Zero-point vibrational energy (Hartree): 0.079713
Internal energy at 0 K (Hartree): -376.605347
Internal energy at 298.15 K (Hartree): -376.599148
Enthalpy at 298.15 K (Hartree): -376.598203
Free energy at 298.15 K (Hartree): -376.635026
Heat capacity at 298.15 K (cal/mol K): 22.992
Atomization energy at 0 K (kcal/mol): -1108.845426031
Atomization energy at 298.15 K (kcal/mol): -1114.731460451
Atomization enthalpy at 298.15 K (kcal/mol): -1120.657027938
Atomization free energy at 298.15 K (kcal/mol): -1035.709252081