Molecule SMILES: COc1c(cc([nH]1)O)O
Rotational constants A, B, C (GHz): 2.62756, 1.29959, 0.91445
Dipole moment mu (Debye): 1.5778
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.1668
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1233.6666
Zero-point vibrational energy (Hartree): 0.122681
Internal energy at 0 K (Hartree): -475.027702
Internal energy at 298.15 K (Hartree): -475.018258
Enthalpy at 298.15 K (Hartree): -475.017314
Free energy at 298.15 K (Hartree): -475.061944
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1577.7665864971
Atomization energy at 298.15 K (kcal/mol): -1586.06037295
Atomization enthalpy at 298.15 K (kcal/mol): -1594.950292953
Atomization free energy at 298.15 K (kcal/mol): -1469.235139893