Molecule SMILES: CC1OCC11CC2CC12
Rotational constants A, B, C (GHz): 2.93617, 1.36678, 1.19923
Dipole moment mu (Debye): 1.8805
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1136.471
Zero-point vibrational energy (Hartree): 0.182618
Internal energy at 0 K (Hartree): -387.043706
Internal energy at 298.15 K (Hartree): -387.035361
Enthalpy at 298.15 K (Hartree): -387.034417
Free energy at 298.15 K (Hartree): -387.076852
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -2009.079877575
Atomization energy at 298.15 K (kcal/mol): -2022.5079426661
Atomization enthalpy at 298.15 K (kcal/mol): -2034.362842694
Atomization free energy at 298.15 K (kcal/mol): -1867.25343094