Molecule SMILES: CCC(O)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.238, 1.12676, 0.80746
Dipole moment mu (Debye): 2.1671
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1420.9531
Zero-point vibrational energy (Hartree): 0.154726
Internal energy at 0 K (Hartree): -460.177542
Internal energy at 298.15 K (Hartree): -460.166881
Enthalpy at 298.15 K (Hartree): -460.165937
Free energy at 298.15 K (Hartree): -460.214588
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1820.0540864871
Atomization energy at 298.15 K (kcal/mol): -1830.2504802281
Atomization enthalpy at 298.15 K (kcal/mol): -1840.919388246
Atomization free energy at 298.15 K (kcal/mol): -1693.53383938