Molecule SMILES: COc1c(nc(o1)O)O
Rotational constants A, B, C (GHz): 2.56295, 1.40945, 0.95369
Dipole moment mu (Debye): 1.7558
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1167.4835
Zero-point vibrational energy (Hartree): 0.09987
Internal energy at 0 K (Hartree): -510.975804
Internal energy at 298.15 K (Hartree): -510.967233
Enthalpy at 298.15 K (Hartree): -510.966289
Free energy at 298.15 K (Hartree): -511.009505
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -1408.8668915661
Atomization energy at 298.15 K (kcal/mol): -1415.930760379
Atomization enthalpy at 298.15 K (kcal/mol): -1423.634688372
Atomization free energy at 298.15 K (kcal/mol): -1313.1109006931