Molecule SMILES: COc1ccc(=O)[nH]n1
Rotational constants A, B, C (GHz): 4.89012, 1.07518, 0.8863
Dipole moment mu (Debye): 3.5637
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1239.6266
Zero-point vibrational energy (Hartree): 0.114108
Internal energy at 0 K (Hartree): -453.98129
Internal energy at 298.15 K (Hartree): -453.973551
Enthalpy at 298.15 K (Hartree): -453.972606
Free energy at 298.15 K (Hartree): -454.013739
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1536.714320208
Atomization energy at 298.15 K (kcal/mol): -1545.189456762
Atomization enthalpy at 298.15 K (kcal/mol): -1553.485753251
Atomization free energy at 298.15 K (kcal/mol): -1433.6911476061