Molecule SMILES: CCC(OCC=O)C=O
Rotational constants A, B, C (GHz): 2.18955, 0.86867, 0.65027
Dipole moment mu (Debye): 2.1914
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1682.6303
Zero-point vibrational energy (Hartree): 0.153895
Internal energy at 0 K (Hartree): -460.167488
Internal energy at 298.15 K (Hartree): -460.156676
Enthalpy at 298.15 K (Hartree): -460.155732
Free energy at 298.15 K (Hartree): -460.205589
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -1813.7451110011
Atomization energy at 298.15 K (kcal/mol): -1823.846750883
Atomization enthalpy at 298.15 K (kcal/mol): -1834.515658901
Atomization free energy at 298.15 K (kcal/mol): -1687.886885889