Molecule SMILES: C1CC2(CO1)COCO2
Rotational constants A, B, C (GHz): 3.74644, 1.21283, 1.15815
Dipole moment mu (Debye): 1.493
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1122.3165
Zero-point vibrational energy (Hartree): 0.16126
Internal energy at 0 K (Hartree): -460.162629
Internal energy at 298.15 K (Hartree): -460.154828
Enthalpy at 298.15 K (Hartree): -460.153884
Free energy at 298.15 K (Hartree): -460.196166
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1810.6960447701
Atomization energy at 298.15 K (kcal/mol): -1822.687114251
Atomization enthalpy at 298.15 K (kcal/mol): -1833.3560222691
Atomization free energy at 298.15 K (kcal/mol): -1681.973868582