Molecule SMILES: CCC(O)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.19545, 1.08276, 0.79046
Dipole moment mu (Debye): 1.3781
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1452.3403
Zero-point vibrational energy (Hartree): 0.155411
Internal energy at 0 K (Hartree): -460.19164
Internal energy at 298.15 K (Hartree): -460.18126
Enthalpy at 298.15 K (Hartree): -460.180316
Free energy at 298.15 K (Hartree): -460.228486
Heat capacity at 298.15 K (cal/mol K): 36.039
Atomization energy at 0 K (kcal/mol): -1828.9007083691
Atomization energy at 298.15 K (kcal/mol): -1839.273432139
Atomization enthalpy at 298.15 K (kcal/mol): -1849.942340157
Atomization free energy at 298.15 K (kcal/mol): -1702.254959462