Molecule SMILES: COc1c([nH]nc1O)O
Rotational constants A, B, C (GHz): 2.09093, 1.81419, 1.01132
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1111.505
Zero-point vibrational energy (Hartree): 0.112226
Internal energy at 0 K (Hartree): -491.079041
Internal energy at 298.15 K (Hartree): -491.070099
Enthalpy at 298.15 K (Hartree): -491.069155
Free energy at 298.15 K (Hartree): -491.1127
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1461.3780997041
Atomization energy at 298.15 K (kcal/mol): -1469.0977154221
Atomization enthalpy at 298.15 K (kcal/mol): -1477.3946394201
Atomization free energy at 298.15 K (kcal/mol): -1358.8581893201