Molecule SMILES: CCC(CC)(C=O)OC
Rotational constants A, B, C (GHz): 1.60627, 1.31157, 1.24923
Dipole moment mu (Debye): 1.7963
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1303.3279
Zero-point vibrational energy (Hartree): 0.201558
Internal energy at 0 K (Hartree): -425.431217
Internal energy at 298.15 K (Hartree): -425.419831
Enthalpy at 298.15 K (Hartree): -425.418887
Free energy at 298.15 K (Hartree): -425.46771
Heat capacity at 298.15 K (cal/mol K): 40.507
Atomization energy at 0 K (kcal/mol): -2115.2280449971
Atomization energy at 298.15 K (kcal/mol): -2128.5243331981
Atomization enthalpy at 298.15 K (kcal/mol): -2141.565225236
Atomization free energy at 298.15 K (kcal/mol): -1961.8748855411