Molecule SMILES: CC1OC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.07085, 1.47458, 1.19932
Dipole moment mu (Debye): 1.9954
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1093.5653
Zero-point vibrational energy (Hartree): 0.158693
Internal energy at 0 K (Hartree): -422.998869
Internal energy at 298.15 K (Hartree): -422.990907
Enthalpy at 298.15 K (Hartree): -422.989963
Free energy at 298.15 K (Hartree): -423.031177
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1844.6110236931
Atomization energy at 298.15 K (kcal/mol): -1856.501691734
Atomization enthalpy at 298.15 K (kcal/mol): -1867.170599752
Atomization free energy at 298.15 K (kcal/mol): -1715.373662616