Molecule SMILES: CC1(CC1)OC2CCC2
Rotational constants A, B, C (GHz): 3.62812, 0.96991, 0.85727
Dipole moment mu (Debye): 0.9686
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1458.2019
Zero-point vibrational energy (Hartree): 0.204582
Internal energy at 0 K (Hartree): -388.263919
Internal energy at 298.15 K (Hartree): -388.254438
Enthalpy at 298.15 K (Hartree): -388.253494
Free energy at 298.15 K (Hartree): -388.298764
Heat capacity at 298.15 K (cal/mol K): 36.289
Atomization energy at 0 K (kcal/mol): -2146.922897078
Atomization energy at 298.15 K (kcal/mol): -2161.4152174331
Atomization enthalpy at 298.15 K (kcal/mol): -2174.456109471
Atomization free energy at 298.15 K (kcal/mol): -1992.791626462