Molecule SMILES: CC12COC3C1CC23
Rotational constants A, B, C (GHz): 3.14175, 2.74728, 1.81482
Dipole moment mu (Debye): 1.5913
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 777.7785
Zero-point vibrational energy (Hartree): 0.155566
Internal energy at 0 K (Hartree): -347.764461
Internal energy at 298.15 K (Hartree): -347.758075
Enthalpy at 298.15 K (Hartree): -347.75713
Free energy at 298.15 K (Hartree): -347.794476
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1738.041797732
Atomization energy at 298.15 K (kcal/mol): -1750.0328672131
Atomization enthalpy at 298.15 K (kcal/mol): -1760.108779226
Atomization free energy at 298.15 K (kcal/mol): -1616.748700595