Molecule SMILES: CC12OC3COC1C23
Rotational constants A, B, C (GHz): 4.31008, 2.13077, 1.85464
Dipole moment mu (Debye): 2.0244
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 763.505
Zero-point vibrational energy (Hartree): 0.131061
Internal energy at 0 K (Hartree): -383.695467
Internal energy at 298.15 K (Hartree): -383.689075
Enthalpy at 298.15 K (Hartree): -383.688131
Free energy at 298.15 K (Hartree): -383.725636
Heat capacity at 298.15 K (cal/mol K): 25.412
Atomization energy at 0 K (kcal/mol): -1558.4142089371
Atomization energy at 298.15 K (kcal/mol): -1568.623780367
Atomization enthalpy at 298.15 K (kcal/mol): -1577.514327879
Atomization free energy at 298.15 K (kcal/mol): -1450.332686286