Molecule SMILES: C1CC2OCC3C1C23
Rotational constants A, B, C (GHz): 3.1989, 2.69642, 2.10716
Dipole moment mu (Debye): 1.614
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 735.5089
Zero-point vibrational energy (Hartree): 0.157877
Internal energy at 0 K (Hartree): -347.808535
Internal energy at 298.15 K (Hartree): -347.802585
Enthalpy at 298.15 K (Hartree): -347.801641
Free energy at 298.15 K (Hartree): -347.838453
Heat capacity at 298.15 K (cal/mol K): 24.595
Atomization energy at 0 K (kcal/mol): -1765.698629398
Atomization energy at 298.15 K (kcal/mol): -1777.9632928031
Atomization enthalpy at 298.15 K (kcal/mol): -1788.039832325
Atomization free energy at 298.15 K (kcal/mol): -1644.344663888