Molecule SMILES: CC1CC2(O)C(O)CC12
Rotational constants A, B, C (GHz): 2.32036, 1.42901, 1.19129
Dipole moment mu (Debye): 1.2314
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1163.0297
Zero-point vibrational energy (Hartree): 0.181126
Internal energy at 0 K (Hartree): -424.19971
Internal energy at 298.15 K (Hartree): -424.190389
Enthalpy at 298.15 K (Hartree): -424.189445
Free energy at 298.15 K (Hartree): -424.233286
Heat capacity at 298.15 K (cal/mol K): 36.131
Atomization energy at 0 K (kcal/mol): -1970.2979388481
Atomization energy at 298.15 K (kcal/mol): -1983.112927646
Atomization enthalpy at 298.15 K (kcal/mol): -1994.967827674
Atomization free energy at 298.15 K (kcal/mol): -1828.4852974111