Molecule SMILES: c1cc(oc1)OC=O
Rotational constants A, B, C (GHz): 7.54259, 1.25057, 1.11834
Dipole moment mu (Debye): 3.6474
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 983.0647
Zero-point vibrational energy (Hartree): 0.083633
Internal energy at 0 K (Hartree): -418.51665
Internal energy at 298.15 K (Hartree): -418.509908
Enthalpy at 298.15 K (Hartree): -418.508964
Free energy at 298.15 K (Hartree): -418.548982
Heat capacity at 298.15 K (cal/mol K): 23.451
Atomization energy at 0 K (kcal/mol): -1310.2143191491
Atomization energy at 298.15 K (kcal/mol): -1316.649423944
Atomization enthalpy at 298.15 K (kcal/mol): -1323.167987436
Atomization free energy at 298.15 K (kcal/mol): -1229.9759983371