Molecule SMILES: CC(O)CC(C)=O
Rotational constants A, B, C (GHz): 4.5272, 1.62205, 1.39604
Dipole moment mu (Debye): 3.5646
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 917.6721
Zero-point vibrational energy (Hartree): 0.145363
Internal energy at 0 K (Hartree): -346.87926
Internal energy at 298.15 K (Hartree): -346.870545
Enthalpy at 298.15 K (Hartree): -346.869601
Free energy at 298.15 K (Hartree): -346.912809
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1577.251401608
Atomization energy at 298.15 K (kcal/mol): -1586.891194866
Atomization enthalpy at 298.15 K (kcal/mol): -1596.375365892
Atomization free energy at 298.15 K (kcal/mol): -1467.04701601