Molecule SMILES: CCC(=O)CC(C)OC
Rotational constants A, B, C (GHz): 2.57565, 0.90995, 0.79528
Dipole moment mu (Debye): 2.1564
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1604.2183
Zero-point vibrational energy (Hartree): 0.20175
Internal energy at 0 K (Hartree): -425.448615
Internal energy at 298.15 K (Hartree): -425.437055
Enthalpy at 298.15 K (Hartree): -425.436111
Free energy at 298.15 K (Hartree): -425.486824
Heat capacity at 298.15 K (cal/mol K): 40.055
Atomization energy at 0 K (kcal/mol): -2126.1454465791
Atomization energy at 298.15 K (kcal/mol): -2139.332548214
Atomization enthalpy at 298.15 K (kcal/mol): -2152.373440252
Atomization free energy at 298.15 K (kcal/mol): -1973.869092567