Molecule SMILES: CCCC(=O)C=O
Rotational constants A, B, C (GHz): 5.05847, 1.42126, 1.1325
Dipole moment mu (Debye): 1.1132
Isotropic polarizability alpha (Bohr^3): 58.44
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1011.9019
Zero-point vibrational energy (Hartree): 0.122047
Internal energy at 0 K (Hartree): -345.681183
Internal energy at 298.15 K (Hartree): -345.672963
Enthalpy at 298.15 K (Hartree): -345.672018
Free energy at 298.15 K (Hartree): -345.714683
Heat capacity at 298.15 K (cal/mol K): 27.451
Atomization energy at 0 K (kcal/mol): -1453.298921329
Atomization energy at 298.15 K (kcal/mol): -1461.472226054
Atomization enthalpy at 298.15 K (kcal/mol): -1469.769777561
Atomization free energy at 298.15 K (kcal/mol): -1356.434749562