Molecule SMILES: CCOc1c(cc[nH]1)C
Rotational constants A, B, C (GHz): 3.00776, 1.10518, 0.85384
Dipole moment mu (Debye): 1.99
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1401.8602
Zero-point vibrational energy (Hartree): 0.170236
Internal energy at 0 K (Hartree): -403.183793
Internal energy at 298.15 K (Hartree): -403.17402
Enthalpy at 298.15 K (Hartree): -403.173076
Free energy at 298.15 K (Hartree): -403.219438
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1948.381559514
Atomization energy at 298.15 K (kcal/mol): -1960.0243615
Atomization enthalpy at 298.15 K (kcal/mol): -1971.286265523
Atomization free energy at 298.15 K (kcal/mol): -1814.5006318371