Molecule SMILES: CCOc1cc(oc1)C
Rotational constants A, B, C (GHz): 6.36879, 0.7748, 0.69984
Dipole moment mu (Debye): 0.5851
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1640.7025
Zero-point vibrational energy (Hartree): 0.158069
Internal energy at 0 K (Hartree): -423.056334
Internal energy at 298.15 K (Hartree): -423.047003
Enthalpy at 298.15 K (Hartree): -423.046058
Free energy at 298.15 K (Hartree): -423.090945
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1880.670828378
Atomization energy at 298.15 K (kcal/mol): -1891.702436598
Atomization enthalpy at 298.15 K (kcal/mol): -1902.370717107
Atomization free energy at 298.15 K (kcal/mol): -1752.878620528