Molecule SMILES: CC1=CC(C)(O)COC1
Rotational constants A, B, C (GHz): 2.51806, 1.34771, 1.0811
Dipole moment mu (Debye): 2.1209
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1227.0473
Zero-point vibrational energy (Hartree): 0.181554
Internal energy at 0 K (Hartree): -424.242027
Internal energy at 298.15 K (Hartree): -424.232685
Enthalpy at 298.15 K (Hartree): -424.231741
Free energy at 298.15 K (Hartree): -424.275495
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -1996.8522372011
Atomization energy at 298.15 K (kcal/mol): -2009.6540483101
Atomization enthalpy at 298.15 K (kcal/mol): -2021.5089483381
Atomization free energy at 298.15 K (kcal/mol): -1854.971824792