Molecule SMILES: CCC(C)C(=O)COC
Rotational constants A, B, C (GHz): 3.02719, 0.74532, 0.67478
Dipole moment mu (Debye): 3.4292
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1815.3993
Zero-point vibrational energy (Hartree): 0.201924
Internal energy at 0 K (Hartree): -425.436362
Internal energy at 298.15 K (Hartree): -425.424841
Enthalpy at 298.15 K (Hartree): -425.423897
Free energy at 298.15 K (Hartree): -425.474374
Heat capacity at 298.15 K (cal/mol K): 39.829
Atomization energy at 0 K (kcal/mol): -2118.456578802
Atomization energy at 298.15 K (kcal/mol): -2131.6681532881
Atomization enthalpy at 298.15 K (kcal/mol): -2144.7090453261
Atomization free energy at 298.15 K (kcal/mol): -1966.0566055171