Molecule SMILES: CC(=O)C1(C)C2COC12
Rotational constants A, B, C (GHz): 2.24688, 1.62341, 1.37272
Dipole moment mu (Debye): 2.5961
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1058.315
Zero-point vibrational energy (Hartree): 0.1568
Internal energy at 0 K (Hartree): -422.999325
Internal energy at 298.15 K (Hartree): -422.990175
Enthalpy at 298.15 K (Hartree): -422.98923
Free energy at 298.15 K (Hartree): -423.033427
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -1844.8971677971
Atomization energy at 298.15 K (kcal/mol): -1856.0423551461
Atomization enthalpy at 298.15 K (kcal/mol): -1866.710635655
Atomization free energy at 298.15 K (kcal/mol): -1716.785557866