Molecule SMILES: CC1OCC2(O)CC12O
Rotational constants A, B, C (GHz): 2.50728, 1.63704, 1.22295
Dipole moment mu (Debye): 2.4583
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1066.5563
Zero-point vibrational energy (Hartree): 0.157717
Internal energy at 0 K (Hartree): -460.148296
Internal energy at 298.15 K (Hartree): -460.139395
Enthalpy at 298.15 K (Hartree): -460.138451
Free energy at 298.15 K (Hartree): -460.181071
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1801.7019582731
Atomization energy at 298.15 K (kcal/mol): -1813.0027678541
Atomization enthalpy at 298.15 K (kcal/mol): -1823.671675872
Atomization free energy at 298.15 K (kcal/mol): -1672.501620227