Molecule SMILES: CC1(C)OC11CC(O)C1
Rotational constants A, B, C (GHz): 2.76243, 1.13601, 1.1075
Dipole moment mu (Debye): 1.7532
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1254.4094
Zero-point vibrational energy (Hartree): 0.179357
Internal energy at 0 K (Hartree): -424.206564
Internal energy at 298.15 K (Hartree): -424.196785
Enthalpy at 298.15 K (Hartree): -424.19584
Free energy at 298.15 K (Hartree): -424.241121
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -1974.5988855341
Atomization energy at 298.15 K (kcal/mol): -1987.12647521
Atomization enthalpy at 298.15 K (kcal/mol): -1998.980747729
Atomization free energy at 298.15 K (kcal/mol): -1833.4018304261