Molecule SMILES: CC1OC1COC(C)=O
Rotational constants A, B, C (GHz): 4.24604, 0.73483, 0.66235
Dipole moment mu (Debye): 1.6513
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1711.7189
Zero-point vibrational energy (Hartree): 0.15591
Internal energy at 0 K (Hartree): -460.182329
Internal energy at 298.15 K (Hartree): -460.172069
Enthalpy at 298.15 K (Hartree): -460.171125
Free energy at 298.15 K (Hartree): -460.219769
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -1823.0579720701
Atomization energy at 298.15 K (kcal/mol): -1833.5059969201
Atomization enthalpy at 298.15 K (kcal/mol): -1844.1749049381
Atomization free energy at 298.15 K (kcal/mol): -1696.784963509