Molecule SMILES: CCC(O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.43373, 1.09952, 0.98338
Dipole moment mu (Debye): 2.0557
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1299.959
Zero-point vibrational energy (Hartree): 0.181346
Internal energy at 0 K (Hartree): -424.162322
Internal energy at 298.15 K (Hartree): -424.153241
Enthalpy at 298.15 K (Hartree): -424.152296
Free energy at 298.15 K (Hartree): -424.196252
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1946.8366323561
Atomization energy at 298.15 K (kcal/mol): -1959.802223314
Atomization enthalpy at 298.15 K (kcal/mol): -1971.656495833
Atomization free energy at 298.15 K (kcal/mol): -1805.246129105