Molecule SMILES: CC1(O)C2CC(O)CC12
Rotational constants A, B, C (GHz): 2.86893, 1.28284, 1.18297
Dipole moment mu (Debye): 1.2306
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1151.8715
Zero-point vibrational energy (Hartree): 0.182289
Internal energy at 0 K (Hartree): -424.221187
Internal energy at 298.15 K (Hartree): -424.212167
Enthalpy at 298.15 K (Hartree): -424.211223
Free energy at 298.15 K (Hartree): -424.254293
Heat capacity at 298.15 K (cal/mol K): 35.581
Atomization energy at 0 K (kcal/mol): -1983.7749496411
Atomization energy at 298.15 K (kcal/mol): -1996.7788186481
Atomization enthalpy at 298.15 K (kcal/mol): -2008.633718676
Atomization free energy at 298.15 K (kcal/mol): -1841.667378974