Molecule SMILES: CC12COC1C1CC21
Rotational constants A, B, C (GHz): 3.1004, 2.44482, 1.86042
Dipole moment mu (Debye): 1.9178
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 796.008
Zero-point vibrational energy (Hartree): 0.154455
Internal energy at 0 K (Hartree): -347.745296
Internal energy at 298.15 K (Hartree): -347.738503
Enthalpy at 298.15 K (Hartree): -347.737558
Free energy at 298.15 K (Hartree): -347.77572
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1726.015587747
Atomization energy at 298.15 K (kcal/mol): -1737.751261065
Atomization enthalpy at 298.15 K (kcal/mol): -1747.827173078
Atomization free energy at 298.15 K (kcal/mol): -1604.979141791