Molecule SMILES: CCC(O)(CO)CC=O
Rotational constants A, B, C (GHz): 2.58743, 1.14034, 0.97211
Dipole moment mu (Debye): 3.6686
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1308.1549
Zero-point vibrational energy (Hartree): 0.179359
Internal energy at 0 K (Hartree): -461.369967
Internal energy at 298.15 K (Hartree): -461.359346
Enthalpy at 298.15 K (Hartree): -461.358401
Free energy at 298.15 K (Hartree): -461.405461
Heat capacity at 298.15 K (cal/mol K): 38.691
Atomization energy at 0 K (kcal/mol): -1940.4598858981
Atomization energy at 298.15 K (kcal/mol): -1952.458485487
Atomization enthalpy at 298.15 K (kcal/mol): -1964.312758006
Atomization free energy at 298.15 K (kcal/mol): -1799.594783051