Molecule SMILES: COCCC(CO)C=O
Rotational constants A, B, C (GHz): 3.10066, 0.70125, 0.59869
Dipole moment mu (Debye): 2.934
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1864.5402
Zero-point vibrational energy (Hartree): 0.178685
Internal energy at 0 K (Hartree): -461.351238
Internal energy at 298.15 K (Hartree): -461.339961
Enthalpy at 298.15 K (Hartree): -461.339017
Free energy at 298.15 K (Hartree): -461.38922
Heat capacity at 298.15 K (cal/mol K): 37.925
Atomization energy at 0 K (kcal/mol): -1928.7072698371
Atomization energy at 298.15 K (kcal/mol): -1940.2942235221
Atomization enthalpy at 298.15 K (kcal/mol): -1952.1491235501
Atomization free energy at 298.15 K (kcal/mol): -1789.4034093821