Molecule SMILES: COc1cc(no1)C=O
Rotational constants A, B, C (GHz): 6.96943, 0.87479, 0.78109
Dipole moment mu (Debye): 5.0527
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1371.4883
Zero-point vibrational energy (Hartree): 0.099469
Internal energy at 0 K (Hartree): -473.810615
Internal energy at 298.15 K (Hartree): -473.802326
Enthalpy at 298.15 K (Hartree): -473.801382
Free energy at 298.15 K (Hartree): -473.844334
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1441.8851601281
Atomization energy at 298.15 K (kcal/mol): -1449.1266139881
Atomization enthalpy at 298.15 K (kcal/mol): -1456.830541981
Atomization free energy at 298.15 K (kcal/mol): -1346.3964880891