Molecule SMILES: CC12CC3COC1C23O
Rotational constants A, B, C (GHz): 2.41518, 1.72594, 1.48216
Dipole moment mu (Debye): 0.8538
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 999.5866
Zero-point vibrational energy (Hartree): 0.159396
Internal energy at 0 K (Hartree): -422.994257
Internal energy at 298.15 K (Hartree): -422.986217
Enthalpy at 298.15 K (Hartree): -422.985272
Free energy at 298.15 K (Hartree): -423.026247
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1841.7169521851
Atomization energy at 298.15 K (kcal/mol): -1853.5586745241
Atomization enthalpy at 298.15 K (kcal/mol): -1864.2269550331
Atomization free energy at 298.15 K (kcal/mol): -1712.2800432461