Molecule SMILES: Cc1ccc([nH]1)COC
Rotational constants A, B, C (GHz): 3.91437, 0.87905, 0.73887
Dipole moment mu (Debye): 1.7759
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1579.166
Zero-point vibrational energy (Hartree): 0.170744
Internal energy at 0 K (Hartree): -403.182266
Internal energy at 298.15 K (Hartree): -403.172609
Enthalpy at 298.15 K (Hartree): -403.171665
Free energy at 298.15 K (Hartree): -403.217606
Heat capacity at 298.15 K (cal/mol K): 34.526
Atomization energy at 0 K (kcal/mol): -1947.4233532711
Atomization energy at 298.15 K (kcal/mol): -1959.1389463011
Atomization enthalpy at 298.15 K (kcal/mol): -1970.400850324
Atomization free energy at 298.15 K (kcal/mol): -1813.351035349