Molecule SMILES: CC1(C=O)C2CC1C2O
Rotational constants A, B, C (GHz): 2.27676, 1.89009, 1.23378
Dipole moment mu (Debye): 3.9448
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1044.137
Zero-point vibrational energy (Hartree): 0.157844
Internal energy at 0 K (Hartree): -422.974383
Internal energy at 298.15 K (Hartree): -422.965913
Enthalpy at 298.15 K (Hartree): -422.964969
Free energy at 298.15 K (Hartree): -423.006998
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1829.2458383191
Atomization energy at 298.15 K (kcal/mol): -1840.817731788
Atomization enthalpy at 298.15 K (kcal/mol): -1851.486639806
Atomization free energy at 298.15 K (kcal/mol): -1700.201122505