Molecule SMILES: CC12OC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.84354, 2.78692, 1.74437
Dipole moment mu (Debye): 0.8336
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 777.2126
Zero-point vibrational energy (Hartree): 0.129496
Internal energy at 0 K (Hartree): -383.671457
Internal energy at 298.15 K (Hartree): -383.664404
Enthalpy at 298.15 K (Hartree): -383.66346
Free energy at 298.15 K (Hartree): -383.702143
Heat capacity at 298.15 K (cal/mol K): 27.87
Atomization energy at 0 K (kcal/mol): -1543.347717847
Atomization energy at 298.15 K (kcal/mol): -1553.142505828
Atomization enthalpy at 298.15 K (kcal/mol): -1562.03305334
Atomization free energy at 298.15 K (kcal/mol): -1435.590617349