Molecule SMILES: CC1COC(C)C(=O)C1
Rotational constants A, B, C (GHz): 2.39409, 1.36584, 1.02398
Dipole moment mu (Debye): 2.7669
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1249.3181
Zero-point vibrational energy (Hartree): 0.182023
Internal energy at 0 K (Hartree): -424.259257
Internal energy at 298.15 K (Hartree): -424.249994
Enthalpy at 298.15 K (Hartree): -424.24905
Free energy at 298.15 K (Hartree): -424.293205
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -2007.6642172711
Atomization energy at 298.15 K (kcal/mol): -2020.5156015911
Atomization enthalpy at 298.15 K (kcal/mol): -2032.370501619
Atomization free energy at 298.15 K (kcal/mol): -1866.085009182