Molecule SMILES: CC12CC3COCC1C23
Rotational constants A, B, C (GHz): 3.06986, 1.56133, 1.31841
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1057.0813
Zero-point vibrational energy (Hartree): 0.185
Internal energy at 0 K (Hartree): -387.071093
Internal energy at 298.15 K (Hartree): -387.063489
Enthalpy at 298.15 K (Hartree): -387.062545
Free energy at 298.15 K (Hartree): -387.102617
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -2026.2654665581
Atomization energy at 298.15 K (kcal/mol): -2040.1585158181
Atomization enthalpy at 298.15 K (kcal/mol): -2052.013415846
Atomization free energy at 298.15 K (kcal/mol): -1883.4212003251