Molecule SMILES: CCOc1cc(c[nH]1)C
Rotational constants A, B, C (GHz): 3.45887, 0.98572, 0.82036
Dipole moment mu (Debye): 1.175
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1462.1441
Zero-point vibrational energy (Hartree): 0.170581
Internal energy at 0 K (Hartree): -403.185325
Internal energy at 298.15 K (Hartree): -403.17571
Enthalpy at 298.15 K (Hartree): -403.174766
Free energy at 298.15 K (Hartree): -403.220191
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -1949.342903302
Atomization energy at 298.15 K (kcal/mol): -1961.08485171
Atomization enthalpy at 298.15 K (kcal/mol): -1972.346755733
Atomization free energy at 298.15 K (kcal/mol): -1814.973146114