Molecule SMILES: COc1cc(c[nH]1)C=O
Rotational constants A, B, C (GHz): 6.5786, 0.84497, 0.75241
Dipole moment mu (Debye): 5.7735
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1441.1938
Zero-point vibrational energy (Hartree): 0.124055
Internal energy at 0 K (Hartree): -437.920025
Internal energy at 298.15 K (Hartree): -437.911359
Enthalpy at 298.15 K (Hartree): -437.910415
Free energy at 298.15 K (Hartree): -437.956692
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1646.8741526671
Atomization energy at 298.15 K (kcal/mol): -1655.656768631
Atomization enthalpy at 298.15 K (kcal/mol): -1664.546688634
Atomization free energy at 298.15 K (kcal/mol): -1540.1204390601