Molecule SMILES: CC(O)(CO)C1(C)CC1
Rotational constants A, B, C (GHz): 2.48874, 1.20673, 1.115
Dipole moment mu (Debye): 2.3096
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1256.8358
Zero-point vibrational energy (Hartree): 0.203475
Internal energy at 0 K (Hartree): -425.412861
Internal energy at 298.15 K (Hartree): -425.402401
Enthalpy at 298.15 K (Hartree): -425.401457
Free energy at 298.15 K (Hartree): -425.447654
Heat capacity at 298.15 K (cal/mol K): 40.516
Atomization energy at 0 K (kcal/mol): -2103.7094897931
Atomization energy at 298.15 K (kcal/mol): -2117.5868513281
Atomization enthalpy at 298.15 K (kcal/mol): -2130.627743366
Atomization free energy at 298.15 K (kcal/mol): -1949.289565037