Molecule SMILES: CC(C)C(=O)CCOC
Rotational constants A, B, C (GHz): 4.14835, 0.62429, 0.59486
Dipole moment mu (Debye): 1.4567
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1999.0916
Zero-point vibrational energy (Hartree): 0.201984
Internal energy at 0 K (Hartree): -425.444037
Internal energy at 298.15 K (Hartree): -425.432455
Enthalpy at 298.15 K (Hartree): -425.431511
Free energy at 298.15 K (Hartree): -425.482283
Heat capacity at 298.15 K (cal/mol K): 39.855
Atomization energy at 0 K (kcal/mol): -2123.272710377
Atomization energy at 298.15 K (kcal/mol): -2136.4460068141
Atomization enthalpy at 298.15 K (kcal/mol): -2149.486898852
Atomization free energy at 298.15 K (kcal/mol): -1971.019574198