Molecule SMILES: CC1CCC2(O)CCC12
Rotational constants A, B, C (GHz): 2.53567, 1.42709, 1.21327
Dipole moment mu (Debye): 1.2013
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1169.8011
Zero-point vibrational energy (Hartree): 0.206555
Internal energy at 0 K (Hartree): -388.303164
Internal energy at 298.15 K (Hartree): -388.29423
Enthalpy at 298.15 K (Hartree): -388.293286
Free energy at 298.15 K (Hartree): -388.336334
Heat capacity at 298.15 K (cal/mol K): 35.627
Atomization energy at 0 K (kcal/mol): -2171.549487783
Atomization energy at 298.15 K (kcal/mol): -2186.3850555611
Atomization enthalpy at 298.15 K (kcal/mol): -2199.425947599
Atomization free energy at 298.15 K (kcal/mol): -2016.3671395921