Molecule SMILES: CC1OC2CC12C1CC1
Rotational constants A, B, C (GHz): 2.94105, 1.26629, 1.05182
Dipole moment mu (Debye): 1.8028
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1227.5313
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -387.037246
Internal energy at 298.15 K (Hartree): -387.028589
Enthalpy at 298.15 K (Hartree): -387.027645
Free energy at 298.15 K (Hartree): -387.070857
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -2005.026169435
Atomization energy at 298.15 K (kcal/mol): -2018.258451718
Atomization enthalpy at 298.15 K (kcal/mol): -2030.113351746
Atomization free energy at 298.15 K (kcal/mol): -1863.491514485