Molecule SMILES: CCC(=O)C(OC)C=O
Rotational constants A, B, C (GHz): 2.54086, 1.03458, 0.85335
Dipole moment mu (Debye): 2.2117
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1430.7826
Zero-point vibrational energy (Hartree): 0.154335
Internal energy at 0 K (Hartree): -460.177667
Internal energy at 298.15 K (Hartree): -460.166995
Enthalpy at 298.15 K (Hartree): -460.166051
Free energy at 298.15 K (Hartree): -460.214436
Heat capacity at 298.15 K (cal/mol K): 36.296
Atomization energy at 0 K (kcal/mol): -1820.1325251121
Atomization energy at 298.15 K (kcal/mol): -1830.322016254
Atomization enthalpy at 298.15 K (kcal/mol): -1840.990924272
Atomization free energy at 298.15 K (kcal/mol): -1693.4384580121