Molecule SMILES: C1CC(=C2CCOC2)C1
Rotational constants A, B, C (GHz): 4.28134, 0.94776, 0.80928
Dipole moment mu (Debye): 1.6336
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1449.5108
Zero-point vibrational energy (Hartree): 0.183354
Internal energy at 0 K (Hartree): -387.083794
Internal energy at 298.15 K (Hartree): -387.075129
Enthalpy at 298.15 K (Hartree): -387.074185
Free energy at 298.15 K (Hartree): -387.118241
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -2034.2354583671
Atomization energy at 298.15 K (kcal/mol): -2047.4627205781
Atomization enthalpy at 298.15 K (kcal/mol): -2059.317620606
Atomization free energy at 298.15 K (kcal/mol): -1893.2254009411