Molecule SMILES: CC(CO)CC(C)=O
Rotational constants A, B, C (GHz): 4.48834, 0.94953, 0.88829
Dipole moment mu (Debye): 3.7423
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1359.9085
Zero-point vibrational energy (Hartree): 0.17348
Internal energy at 0 K (Hartree): -386.163763
Internal energy at 298.15 K (Hartree): -386.153518
Enthalpy at 298.15 K (Hartree): -386.152574
Free energy at 298.15 K (Hartree): -386.199537
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -1851.5889237731
Atomization energy at 298.15 K (kcal/mol): -1862.934914002
Atomization enthalpy at 298.15 K (kcal/mol): -1874.197445534
Atomization free energy at 298.15 K (kcal/mol): -1720.282665523