Molecule SMILES: c1cc(nc(c1O)O)O
Rotational constants A, B, C (GHz): 3.19817, 1.4077, 0.97746
Dipole moment mu (Debye): 1.7041
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1104.6895
Zero-point vibrational energy (Hartree): 0.102357
Internal energy at 0 K (Hartree): -473.903409
Internal energy at 298.15 K (Hartree): -473.895968
Enthalpy at 298.15 K (Hartree): -473.895024
Free energy at 298.15 K (Hartree): -473.934966
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1500.1142302741
Atomization energy at 298.15 K (kcal/mol): -1507.887811766
Atomization enthalpy at 298.15 K (kcal/mol): -1515.591739759
Atomization free energy at 298.15 K (kcal/mol): -1403.268883777