Molecule SMILES: CCC(=O)COC(C)C
Rotational constants A, B, C (GHz): 3.18677, 0.74103, 0.63455
Dipole moment mu (Debye): 2.8586
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1853.0367
Zero-point vibrational energy (Hartree): 0.201102
Internal energy at 0 K (Hartree): -425.450761
Internal energy at 298.15 K (Hartree): -425.439156
Enthalpy at 298.15 K (Hartree): -425.438212
Free energy at 298.15 K (Hartree): -425.489786
Heat capacity at 298.15 K (cal/mol K): 40.293
Atomization energy at 0 K (kcal/mol): -2127.4920808931
Atomization energy at 298.15 K (kcal/mol): -2140.650944623
Atomization enthalpy at 298.15 K (kcal/mol): -2153.6918366611
Atomization free energy at 298.15 K (kcal/mol): -1975.727774225