Molecule SMILES: c1cc(oc1)C=O
Rotational constants A, B, C (GHz): 8.19008, 2.09692, 1.66948
Dipole moment mu (Debye): 4.0399
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 679.6311
Zero-point vibrational energy (Hartree): 0.079467
Internal energy at 0 K (Hartree): -343.292778
Internal energy at 298.15 K (Hartree): -343.287243
Enthalpy at 298.15 K (Hartree): -343.286298
Free energy at 298.15 K (Hartree): -343.32225
Heat capacity at 298.15 K (cal/mol K): 19.823
Atomization energy at 0 K (kcal/mol): -1210.256528012
Atomization energy at 298.15 K (kcal/mol): -1216.560483426
Atomization enthalpy at 298.15 K (kcal/mol): -1222.486050913
Atomization free energy at 298.15 K (kcal/mol): -1137.606673537