Molecule SMILES: CCOc1cc([nH]n1)C
Rotational constants A, B, C (GHz): 6.50747, 0.7898, 0.71373
Dipole moment mu (Debye): 1.9974
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1617.3224
Zero-point vibrational energy (Hartree): 0.159064
Internal energy at 0 K (Hartree): -419.237527
Internal energy at 298.15 K (Hartree): -419.227874
Enthalpy at 298.15 K (Hartree): -419.22693
Free energy at 298.15 K (Hartree): -419.273626
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -1833.495956776
Atomization energy at 298.15 K (kcal/mol): -1844.324879589
Atomization enthalpy at 298.15 K (kcal/mol): -1854.993787607
Atomization free energy at 298.15 K (kcal/mol): -1706.277292152