Molecule SMILES: Cc1nc(cc(n1)O)O
Rotational constants A, B, C (GHz): 2.00328, 1.86357, 0.97123
Dipole moment mu (Debye): 0.8598
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1144.5087
Zero-point vibrational energy (Hartree): 0.113934
Internal energy at 0 K (Hartree): -454.040529
Internal energy at 298.15 K (Hartree): -454.032634
Enthalpy at 298.15 K (Hartree): -454.03169
Free energy at 298.15 K (Hartree): -454.074315
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1573.8873258591
Atomization energy at 298.15 K (kcal/mol): -1582.264571009
Atomization enthalpy at 298.15 K (kcal/mol): -1590.5614950071
Atomization free energy at 298.15 K (kcal/mol): -1471.70313279