Molecule SMILES: CCC(O)C(=O)C(C)C
Rotational constants A, B, C (GHz): 2.49868, 0.9513, 0.84185
Dipole moment mu (Debye): 2.7623
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1545.6101
Zero-point vibrational energy (Hartree): 0.202555
Internal energy at 0 K (Hartree): -425.459887
Internal energy at 298.15 K (Hartree): -425.448599
Enthalpy at 298.15 K (Hartree): -425.447655
Free energy at 298.15 K (Hartree): -425.497518
Heat capacity at 298.15 K (cal/mol K): 40.373
Atomization energy at 0 K (kcal/mol): -2133.218728027
Atomization energy at 298.15 K (kcal/mol): -2146.57651211
Atomization enthalpy at 298.15 K (kcal/mol): -2159.617404148
Atomization free energy at 298.15 K (kcal/mol): -1980.579673813