Molecule SMILES: CCC(O)CC=O
Rotational constants A, B, C (GHz): 6.65187, 1.18922, 1.08467
Dipole moment mu (Debye): 3.2998
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1082.4836
Zero-point vibrational energy (Hartree): 0.145479
Internal energy at 0 K (Hartree): -346.866543
Internal energy at 298.15 K (Hartree): -346.857832
Enthalpy at 298.15 K (Hartree): -346.856888
Free energy at 298.15 K (Hartree): -346.900174
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1569.271369655
Atomization energy at 298.15 K (kcal/mol): -1578.913672949
Atomization enthalpy at 298.15 K (kcal/mol): -1588.397843975
Atomization free energy at 298.15 K (kcal/mol): -1459.118439795