Molecule SMILES: CC12COC3CCC1C23
Rotational constants A, B, C (GHz): 2.80767, 1.7482, 1.40547
Dipole moment mu (Debye): 1.6379
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1016.1636
Zero-point vibrational energy (Hartree): 0.185346
Internal energy at 0 K (Hartree): -387.101947
Internal energy at 298.15 K (Hartree): -387.094398
Enthalpy at 298.15 K (Hartree): -387.093454
Free energy at 298.15 K (Hartree): -387.133622
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -2045.626629244
Atomization energy at 298.15 K (kcal/mol): -2059.554191499
Atomization enthalpy at 298.15 K (kcal/mol): -2071.409091527
Atomization free energy at 298.15 K (kcal/mol): -1902.87711687