Molecule SMILES: CC1(CC2CCO2)CC1
Rotational constants A, B, C (GHz): 3.68727, 0.9374, 0.83815
Dipole moment mu (Debye): 1.6072
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1477.4686
Zero-point vibrational energy (Hartree): 0.205379
Internal energy at 0 K (Hartree): -388.264403
Internal energy at 298.15 K (Hartree): -388.254898
Enthalpy at 298.15 K (Hartree): -388.253954
Free energy at 298.15 K (Hartree): -388.299386
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -2147.2266114341
Atomization energy at 298.15 K (kcal/mol): -2161.7038715731
Atomization enthalpy at 298.15 K (kcal/mol): -2174.744763611
Atomization free energy at 298.15 K (kcal/mol): -1993.1819370601