Molecule SMILES: CCC(OC=O)C=O
Rotational constants A, B, C (GHz): 2.49865, 1.60757, 1.03228
Dipole moment mu (Debye): 5.3095
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1113.9447
Zero-point vibrational energy (Hartree): 0.127089
Internal energy at 0 K (Hartree): -420.907916
Internal energy at 298.15 K (Hartree): -420.89895
Enthalpy at 298.15 K (Hartree): -420.898006
Free energy at 298.15 K (Hartree): -420.942175
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1555.0520157151
Atomization energy at 298.15 K (kcal/mol): -1563.64575147
Atomization enthalpy at 298.15 K (kcal/mol): -1572.536298982
Atomization free energy at 298.15 K (kcal/mol): -1449.280981202