Molecule SMILES: CC12OC1CCC21CC1
Rotational constants A, B, C (GHz): 2.33503, 1.84037, 1.28669
Dipole moment mu (Debye): 1.7727
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1067.7601
Zero-point vibrational energy (Hartree): 0.182979
Internal energy at 0 K (Hartree): -387.083389
Internal energy at 298.15 K (Hartree): -387.075124
Enthalpy at 298.15 K (Hartree): -387.07418
Free energy at 298.15 K (Hartree): -387.115724
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -2033.9813172221
Atomization energy at 298.15 K (kcal/mol): -2047.459583033
Atomization enthalpy at 298.15 K (kcal/mol): -2059.314483061
Atomization free energy at 298.15 K (kcal/mol): -1891.645960788