Molecule SMILES: Cc1cc(c[nH]1)COC
Rotational constants A, B, C (GHz): 6.27439, 0.74881, 0.6776
Dipole moment mu (Debye): 1.0059
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1693.2204
Zero-point vibrational energy (Hartree): 0.170359
Internal energy at 0 K (Hartree): -403.179168
Internal energy at 298.15 K (Hartree): -403.169277
Enthalpy at 298.15 K (Hartree): -403.168333
Free energy at 298.15 K (Hartree): -403.215544
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1945.4793303891
Atomization energy at 298.15 K (kcal/mol): -1957.048086313
Atomization enthalpy at 298.15 K (kcal/mol): -1968.309990336
Atomization free energy at 298.15 K (kcal/mol): -1812.0571117911