Molecule SMILES: COc1c(c(n[nH]1)O)O
Rotational constants A, B, C (GHz): 3.10687, 1.35475, 0.95915
Dipole moment mu (Debye): 1.0948
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1154.4759
Zero-point vibrational energy (Hartree): 0.111559
Internal energy at 0 K (Hartree): -491.07755
Internal energy at 298.15 K (Hartree): -491.068078
Enthalpy at 298.15 K (Hartree): -491.067133
Free energy at 298.15 K (Hartree): -491.11244
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1460.4424837851
Atomization energy at 298.15 K (kcal/mol): -1467.8295197331
Atomization enthalpy at 298.15 K (kcal/mol): -1476.1258162221
Atomization free energy at 298.15 K (kcal/mol): -1358.69503698