Molecule SMILES: CC1=CC(C)(O)CC1
Rotational constants A, B, C (GHz): 3.62386, 1.46119, 1.33844
Dipole moment mu (Debye): 1.3668
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1045.3818
Zero-point vibrational energy (Hartree): 0.175792
Internal energy at 0 K (Hartree): -349.031028
Internal energy at 298.15 K (Hartree): -349.022185
Enthalpy at 298.15 K (Hartree): -349.021241
Free energy at 298.15 K (Hartree): -349.063856
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -1904.972369421
Atomization energy at 298.15 K (kcal/mol): -1917.198754777
Atomization enthalpy at 298.15 K (kcal/mol): -1928.461286309
Atomization free energy at 298.15 K (kcal/mol): -1772.073493329