Molecule SMILES: C1CC23COCC(O2)C13
Rotational constants A, B, C (GHz): 3.27837, 1.71617, 1.46012
Dipole moment mu (Debye): 1.468
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 951.249
Zero-point vibrational energy (Hartree): 0.161612
Internal energy at 0 K (Hartree): -422.98073
Internal energy at 298.15 K (Hartree): -422.973918
Enthalpy at 298.15 K (Hartree): -422.972973
Free energy at 298.15 K (Hartree): -423.011509
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1833.2286379421
Atomization energy at 298.15 K (kcal/mol): -1845.8409413331
Atomization enthalpy at 298.15 K (kcal/mol): -1856.5092218421
Atomization free energy at 298.15 K (kcal/mol): -1703.031815604