Molecule SMILES: CC1(CO)COCCO1
Rotational constants A, B, C (GHz): 2.93416, 1.23892, 1.11818
Dipole moment mu (Debye): 1.6377
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1185.5332
Zero-point vibrational energy (Hartree): 0.182805
Internal energy at 0 K (Hartree): -461.357879
Internal energy at 298.15 K (Hartree): -461.348905
Enthalpy at 298.15 K (Hartree): -461.347961
Free energy at 298.15 K (Hartree): -461.391067
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -1932.8745571061
Atomization energy at 298.15 K (kcal/mol): -1945.906664018
Atomization enthalpy at 298.15 K (kcal/mol): -1957.761564046
Atomization free energy at 298.15 K (kcal/mol): -1790.5624185051