Molecule SMILES: COCCCC(=O)C=O
Rotational constants A, B, C (GHz): 4.64906, 0.55254, 0.49995
Dipole moment mu (Debye): 1.6878
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 2124.5263
Zero-point vibrational energy (Hartree): 0.15498
Internal energy at 0 K (Hartree): -460.170502
Internal energy at 298.15 K (Hartree): -460.159799
Enthalpy at 298.15 K (Hartree): -460.158854
Free energy at 298.15 K (Hartree): -460.208359
Heat capacity at 298.15 K (cal/mol K): 35.421
Atomization energy at 0 K (kcal/mol): -1815.6364231271
Atomization energy at 298.15 K (kcal/mol): -1825.8064614901
Atomization enthalpy at 298.15 K (kcal/mol): -1836.4747419991
Atomization free energy at 298.15 K (kcal/mol): -1689.6250858191