Molecule SMILES: CCC(=O)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.43594, 1.11235, 0.93112
Dipole moment mu (Debye): 2.4909
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1421.4675
Zero-point vibrational energy (Hartree): 0.200992
Internal energy at 0 K (Hartree): -425.447213
Internal energy at 298.15 K (Hartree): -425.435673
Enthalpy at 298.15 K (Hartree): -425.434729
Free energy at 298.15 K (Hartree): -425.484323
Heat capacity at 298.15 K (cal/mol K): 41.261
Atomization energy at 0 K (kcal/mol): -2125.265678961
Atomization energy at 298.15 K (kcal/mol): -2138.465330776
Atomization enthalpy at 298.15 K (kcal/mol): -2151.506222814
Atomization free energy at 298.15 K (kcal/mol): -1972.299692558