Molecule SMILES: COc1c([nH]c(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.63046, 1.35222, 0.93885
Dipole moment mu (Debye): 4.3212
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1190.4494
Zero-point vibrational energy (Hartree): 0.11184
Internal energy at 0 K (Hartree): -491.113787
Internal energy at 298.15 K (Hartree): -491.104732
Enthalpy at 298.15 K (Hartree): -491.103788
Free energy at 298.15 K (Hartree): -491.147754
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1483.1815274181
Atomization energy at 298.15 K (kcal/mol): -1490.830234619
Atomization enthalpy at 298.15 K (kcal/mol): -1499.1271586171
Atomization free energy at 298.15 K (kcal/mol): -1380.854889806