Molecule SMILES: CCC(O)C(C)=O
Rotational constants A, B, C (GHz): 4.25707, 1.80855, 1.37554
Dipole moment mu (Debye): 2.8471
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 903.554
Zero-point vibrational energy (Hartree): 0.145654
Internal energy at 0 K (Hartree): -346.883119
Internal energy at 298.15 K (Hartree): -346.874529
Enthalpy at 298.15 K (Hartree): -346.873585
Free energy at 298.15 K (Hartree): -346.916229
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1579.6729588391
Atomization energy at 298.15 K (kcal/mol): -1589.391190722
Atomization enthalpy at 298.15 K (kcal/mol): -1598.875361748
Atomization free energy at 298.15 K (kcal/mol): -1469.19309679