Molecule SMILES: Cc1c(nc([nH]1)O)O
Rotational constants A, B, C (GHz): 3.61312, 1.81145, 1.2157
Dipole moment mu (Debye): 1.6176
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 931.379
Zero-point vibrational energy (Hartree): 0.107576
Internal energy at 0 K (Hartree): -415.90902
Internal energy at 298.15 K (Hartree): -415.901174
Enthalpy at 298.15 K (Hartree): -415.90023
Free energy at 298.15 K (Hartree): -415.940818
Heat capacity at 298.15 K (cal/mol K): 28.797
Atomization energy at 0 K (kcal/mol): -1395.212295726
Atomization energy at 298.15 K (kcal/mol): -1402.731108564
Atomization enthalpy at 298.15 K (kcal/mol): -1410.4356640661
Atomization free energy at 298.15 K (kcal/mol): -1300.90773317