Molecule SMILES: OC12C3CC1CCOC23
Rotational constants A, B, C (GHz): 2.50336, 1.69353, 1.57407
Dipole moment mu (Debye): 1.0213
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 967.8223
Zero-point vibrational energy (Hartree): 0.161138
Internal energy at 0 K (Hartree): -422.989619
Internal energy at 298.15 K (Hartree): -422.982049
Enthalpy at 298.15 K (Hartree): -422.981105
Free energy at 298.15 K (Hartree): -423.021367
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1838.8065654431
Atomization energy at 298.15 K (kcal/mol): -1850.9432170121
Atomization enthalpy at 298.15 K (kcal/mol): -1861.61212503
Atomization free energy at 298.15 K (kcal/mol): -1709.217799326