Molecule SMILES: CCOc1cc(co1)C
Rotational constants A, B, C (GHz): 6.42877, 0.79546, 0.71737
Dipole moment mu (Debye): 0.8401
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1614.3404
Zero-point vibrational energy (Hartree): 0.157847
Internal energy at 0 K (Hartree): -423.057601
Internal energy at 298.15 K (Hartree): -423.048084
Enthalpy at 298.15 K (Hartree): -423.04714
Free energy at 298.15 K (Hartree): -423.093551
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1881.465882281
Atomization energy at 298.15 K (kcal/mol): -1892.3807738271
Atomization enthalpy at 298.15 K (kcal/mol): -1903.049681845
Atomization free energy at 298.15 K (kcal/mol): -1754.513908982