Molecule SMILES: CCn1cc(c(c1)O)C
Rotational constants A, B, C (GHz): 3.17446, 1.05557, 0.85658
Dipole moment mu (Debye): 1.798
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1412.3847
Zero-point vibrational energy (Hartree): 0.169883
Internal energy at 0 K (Hartree): -403.187312
Internal energy at 298.15 K (Hartree): -403.177282
Enthalpy at 298.15 K (Hartree): -403.176337
Free energy at 298.15 K (Hartree): -403.222845
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -1950.5897636851
Atomization energy at 298.15 K (kcal/mol): -1962.0712958581
Atomization enthalpy at 298.15 K (kcal/mol): -1973.332572372
Atomization free energy at 298.15 K (kcal/mol): -1816.638555