Molecule SMILES: CCOCc1ccc[nH]1
Rotational constants A, B, C (GHz): 5.19974, 0.75752, 0.68404
Dipole moment mu (Debye): 2.0226
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1679.0309
Zero-point vibrational energy (Hartree): 0.171528
Internal energy at 0 K (Hartree): -403.18036
Internal energy at 298.15 K (Hartree): -403.171105
Enthalpy at 298.15 K (Hartree): -403.170161
Free energy at 298.15 K (Hartree): -403.215584
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1946.2273211171
Atomization energy at 298.15 K (kcal/mol): -1958.1951727651
Atomization enthalpy at 298.15 K (kcal/mol): -1969.457076788
Atomization free energy at 298.15 K (kcal/mol): -1812.082212151