Molecule SMILES: OC12CC3COC1CC23
Rotational constants A, B, C (GHz): 2.72382, 1.86326, 1.64385
Dipole moment mu (Debye): 0.5507
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 912.0856
Zero-point vibrational energy (Hartree): 0.161382
Internal energy at 0 K (Hartree): -422.994714
Internal energy at 298.15 K (Hartree): -422.987742
Enthalpy at 298.15 K (Hartree): -422.986798
Free energy at 298.15 K (Hartree): -423.025453
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1842.003723798
Atomization energy at 298.15 K (kcal/mol): -1854.515625749
Atomization enthalpy at 298.15 K (kcal/mol): -1865.184533767
Atomization free energy at 298.15 K (kcal/mol): -1711.7818011