Molecule SMILES: CC12CCC(C1)OC2
Rotational constants A, B, C (GHz): 3.23876, 2.18882, 1.8538
Dipole moment mu (Debye): 1.6257
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 832.4659
Zero-point vibrational energy (Hartree): 0.179792
Internal energy at 0 K (Hartree): -349.026875
Internal energy at 298.15 K (Hartree): -349.019944
Enthalpy at 298.15 K (Hartree): -349.018999
Free energy at 298.15 K (Hartree): -349.05741
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1902.3663245441
Atomization energy at 298.15 K (kcal/mol): -1915.7925071081
Atomization enthalpy at 298.15 K (kcal/mol): -1927.054411131
Atomization free energy at 298.15 K (kcal/mol): -1768.0285703151