Molecule SMILES: CC(CO)(CCO)C=O
Rotational constants A, B, C (GHz): 2.72197, 0.89291, 0.82158
Dipole moment mu (Debye): 3.4261
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1487.976
Zero-point vibrational energy (Hartree): 0.179356
Internal energy at 0 K (Hartree): -461.361985
Internal energy at 298.15 K (Hartree): -461.351111
Enthalpy at 298.15 K (Hartree): -461.350166
Free energy at 298.15 K (Hartree): -461.398258
Heat capacity at 298.15 K (cal/mol K): 38.767
Atomization energy at 0 K (kcal/mol): -1935.4511090601
Atomization energy at 298.15 K (kcal/mol): -1947.290948872
Atomization enthalpy at 298.15 K (kcal/mol): -1959.145221391
Atomization free energy at 298.15 K (kcal/mol): -1795.074835724