Molecule SMILES: CC1CC11C2CCC1O2
Rotational constants A, B, C (GHz): 2.90387, 1.46162, 1.27212
Dipole moment mu (Debye): 1.8206
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1099.9562
Zero-point vibrational energy (Hartree): 0.183713
Internal energy at 0 K (Hartree): -387.054884
Internal energy at 298.15 K (Hartree): -387.046918
Enthalpy at 298.15 K (Hartree): -387.045973
Free energy at 298.15 K (Hartree): -387.087077
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -2016.0941731771
Atomization energy at 298.15 K (kcal/mol): -2029.7600641791
Atomization enthalpy at 298.15 K (kcal/mol): -2041.614336698
Atomization free energy at 298.15 K (kcal/mol): -1873.6697104651