Molecule SMILES: CC(O)C(C)CC(C)=O
Rotational constants A, B, C (GHz): 2.57197, 0.87524, 0.82435
Dipole moment mu (Debye): 2.6853
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1571.9453
Zero-point vibrational energy (Hartree): 0.201389
Internal energy at 0 K (Hartree): -425.457333
Internal energy at 298.15 K (Hartree): -425.445747
Enthalpy at 298.15 K (Hartree): -425.444802
Free energy at 298.15 K (Hartree): -425.494824
Heat capacity at 298.15 K (cal/mol K): 41.203
Atomization energy at 0 K (kcal/mol): -2131.6160700411
Atomization energy at 298.15 K (kcal/mol): -2144.786856442
Atomization enthalpy at 298.15 K (kcal/mol): -2157.827120971
Atomization free energy at 298.15 K (kcal/mol): -1978.8891645671