Molecule SMILES: C(CCO)CC=O
Rotational constants A, B, C (GHz): 14.07064, 0.7666, 0.75362
Dipole moment mu (Debye): 3.082
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1432.3632
Zero-point vibrational energy (Hartree): 0.146052
Internal energy at 0 K (Hartree): -346.860404
Internal energy at 298.15 K (Hartree): -346.851587
Enthalpy at 298.15 K (Hartree): -346.850643
Free energy at 298.15 K (Hartree): -346.894764
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1565.4190919041
Atomization energy at 298.15 K (kcal/mol): -1574.994879244
Atomization enthalpy at 298.15 K (kcal/mol): -1584.47905027
Atomization free energy at 298.15 K (kcal/mol): -1455.7236161051