Molecule SMILES: CCC(=O)C=O
Rotational constants A, B, C (GHz): 6.71474, 2.47373, 1.84838
Dipole moment mu (Debye): 1.0401
Isotropic polarizability alpha (Bohr^3): 47.28
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 641.1289
Zero-point vibrational energy (Hartree): 0.093575
Internal energy at 0 K (Hartree): -306.392828
Internal energy at 298.15 K (Hartree): -306.385878
Enthalpy at 298.15 K (Hartree): -306.384934
Free energy at 298.15 K (Hartree): -306.424157
Heat capacity at 298.15 K (cal/mol K): 22.634
Atomization energy at 0 K (kcal/mol): -1176.544234496
Atomization energy at 298.15 K (kcal/mol): -1182.84818991
Atomization enthalpy at 298.15 K (kcal/mol): -1189.36800842
Atomization free energy at 298.15 K (kcal/mol): -1100.815820867