Molecule SMILES: OC12CC3CC1OC2C3
Rotational constants A, B, C (GHz): 2.50392, 1.98033, 1.76484
Dipole moment mu (Debye): 2.664
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 892.5255
Zero-point vibrational energy (Hartree): 0.16217
Internal energy at 0 K (Hartree): -423.028323
Internal energy at 298.15 K (Hartree): -423.021623
Enthalpy at 298.15 K (Hartree): -423.020678
Free energy at 298.15 K (Hartree): -423.058821
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1863.0936737791
Atomization energy at 298.15 K (kcal/mol): -1875.776258178
Atomization enthalpy at 298.15 K (kcal/mol): -1886.444538687
Atomization free energy at 298.15 K (kcal/mol): -1732.7205214121