Molecule SMILES: COC(CO)CCC=O
Rotational constants A, B, C (GHz): 3.26915, 0.68873, 0.59616
Dipole moment mu (Debye): 2.1015
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1831.7431
Zero-point vibrational energy (Hartree): 0.179068
Internal energy at 0 K (Hartree): -461.35542
Internal energy at 298.15 K (Hartree): -461.344346
Enthalpy at 298.15 K (Hartree): -461.343402
Free energy at 298.15 K (Hartree): -461.393259
Heat capacity at 298.15 K (cal/mol K): 37.721
Atomization energy at 0 K (kcal/mol): -1931.3315124751
Atomization energy at 298.15 K (kcal/mol): -1943.045850487
Atomization enthalpy at 298.15 K (kcal/mol): -1954.900750515
Atomization free energy at 298.15 K (kcal/mol): -1791.937918233