Molecule SMILES: CC1CC2OC12C1CC1
Rotational constants A, B, C (GHz): 2.98979, 1.31972, 1.09022
Dipole moment mu (Debye): 1.7138
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1203.4162
Zero-point vibrational energy (Hartree): 0.182099
Internal energy at 0 K (Hartree): -387.047499
Internal energy at 298.15 K (Hartree): -387.038847
Enthalpy at 298.15 K (Hartree): -387.037903
Free energy at 298.15 K (Hartree): -387.080827
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -2011.4600192121
Atomization energy at 298.15 K (kcal/mol): -2024.69543904
Atomization enthalpy at 298.15 K (kcal/mol): -2036.550339068
Atomization free energy at 298.15 K (kcal/mol): -1869.747779215