Molecule SMILES: COc1c(nc([nH]1)O)O
Rotational constants A, B, C (GHz): 3.06933, 1.25905, 0.92811
Dipole moment mu (Debye): 1.4322
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1200.1993
Zero-point vibrational energy (Hartree): 0.11203
Internal energy at 0 K (Hartree): -491.103509
Internal energy at 298.15 K (Hartree): -491.094482
Enthalpy at 298.15 K (Hartree): -491.093538
Free energy at 298.15 K (Hartree): -491.137691
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1476.731989916
Atomization energy at 298.15 K (kcal/mol): -1484.398267369
Atomization enthalpy at 298.15 K (kcal/mol): -1492.695191367
Atomization free energy at 298.15 K (kcal/mol): -1374.5402667391