Molecule SMILES: CC(CCO)C=O
Rotational constants A, B, C (GHz): 5.01499, 1.24325, 1.06355
Dipole moment mu (Debye): 3.4376
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1079.6708
Zero-point vibrational energy (Hartree): 0.145663
Internal energy at 0 K (Hartree): -346.859809
Internal energy at 298.15 K (Hartree): -346.850881
Enthalpy at 298.15 K (Hartree): -346.849937
Free energy at 298.15 K (Hartree): -346.894188
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1565.045724049
Atomization energy at 298.15 K (kcal/mol): -1574.5518578901
Atomization enthalpy at 298.15 K (kcal/mol): -1584.036028916
Atomization free energy at 298.15 K (kcal/mol): -1455.362170921