Molecule SMILES: C1CC2(C1)OC1CC2C1
Rotational constants A, B, C (GHz): 3.54059, 1.41049, 1.35449
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1057.0584
Zero-point vibrational energy (Hartree): 0.184852
Internal energy at 0 K (Hartree): -387.064289
Internal energy at 298.15 K (Hartree): -387.057067
Enthalpy at 298.15 K (Hartree): -387.056122
Free energy at 298.15 K (Hartree): -387.095714
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -2021.995895322
Atomization energy at 298.15 K (kcal/mol): -2036.1286530201
Atomization enthalpy at 298.15 K (kcal/mol): -2047.982925539
Atomization free energy at 298.15 K (kcal/mol): -1879.089505698