Molecule SMILES: OC1CC23CCC(O2)C13
Rotational constants A, B, C (GHz): 3.52655, 1.57692, 1.37489
Dipole moment mu (Debye): 2.4827
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 982.8022
Zero-point vibrational energy (Hartree): 0.161391
Internal energy at 0 K (Hartree): -422.971533
Internal energy at 298.15 K (Hartree): -422.964644
Enthalpy at 298.15 K (Hartree): -422.9637
Free energy at 298.15 K (Hartree): -423.002359
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1827.4574376691
Atomization energy at 298.15 K (kcal/mol): -1840.0214228671
Atomization enthalpy at 298.15 K (kcal/mol): -1850.690330885
Atomization free energy at 298.15 K (kcal/mol): -1697.290108254