Molecule SMILES: COc1cc(c([nH]1)O)O
Rotational constants A, B, C (GHz): 3.48543, 1.09105, 0.83702
Dipole moment mu (Debye): 1.5809
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.159
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1312.5383
Zero-point vibrational energy (Hartree): 0.122783
Internal energy at 0 K (Hartree): -475.028875
Internal energy at 298.15 K (Hartree): -475.01944
Enthalpy at 298.15 K (Hartree): -475.018496
Free energy at 298.15 K (Hartree): -475.062877
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1578.5026545541
Atomization energy at 298.15 K (kcal/mol): -1586.802088588
Atomization enthalpy at 298.15 K (kcal/mol): -1595.6920085911
Atomization free energy at 298.15 K (kcal/mol): -1469.82060579