Molecule SMILES: CC12CC1C1OCC21C
Rotational constants A, B, C (GHz): 2.42017, 1.83903, 1.34365
Dipole moment mu (Debye): 2.0605
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1045.6504
Zero-point vibrational energy (Hartree): 0.182272
Internal energy at 0 K (Hartree): -387.038675
Internal energy at 298.15 K (Hartree): -387.030366
Enthalpy at 298.15 K (Hartree): -387.029421
Free energy at 298.15 K (Hartree): -387.070792
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -2005.9228797961
Atomization energy at 298.15 K (kcal/mol): -2019.3735352111
Atomization enthalpy at 298.15 K (kcal/mol): -2031.22780773
Atomization free energy at 298.15 K (kcal/mol): -1863.4507264