Molecule SMILES: CC1(C=O)C2COCC12
Rotational constants A, B, C (GHz): 3.63281, 1.14752, 1.11599
Dipole moment mu (Debye): 2.7589
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1157.3847
Zero-point vibrational energy (Hartree): 0.159235
Internal energy at 0 K (Hartree): -423.032204
Internal energy at 298.15 K (Hartree): -423.023785
Enthalpy at 298.15 K (Hartree): -423.022841
Free energy at 298.15 K (Hartree): -423.065128
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1865.529036208
Atomization energy at 298.15 K (kcal/mol): -1877.132932636
Atomization enthalpy at 298.15 K (kcal/mol): -1887.8018406541
Atomization free energy at 298.15 K (kcal/mol): -1736.678220675