Molecule SMILES: CC(O)C(C)C=O
Rotational constants A, B, C (GHz): 3.61348, 1.99434, 1.40803
Dipole moment mu (Debye): 3.0994
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 877.0456
Zero-point vibrational energy (Hartree): 0.145215
Internal energy at 0 K (Hartree): -346.867382
Internal energy at 298.15 K (Hartree): -346.858616
Enthalpy at 298.15 K (Hartree): -346.857672
Free energy at 298.15 K (Hartree): -346.900579
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1569.7978497061
Atomization energy at 298.15 K (kcal/mol): -1579.405640005
Atomization enthalpy at 298.15 K (kcal/mol): -1588.889811031
Atomization free energy at 298.15 K (kcal/mol): -1459.37258094