Molecule SMILES: OC12COC1C1CCC21
Rotational constants A, B, C (GHz): 2.66802, 1.72992, 1.44638
Dipole moment mu (Debye): 2.3647
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 977.7277
Zero-point vibrational energy (Hartree): 0.159946
Internal energy at 0 K (Hartree): -422.964556
Internal energy at 298.15 K (Hartree): -422.957032
Enthalpy at 298.15 K (Hartree): -422.956088
Free energy at 298.15 K (Hartree): -422.996457
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1823.0793073761
Atomization energy at 298.15 K (kcal/mol): -1835.244824359
Atomization enthalpy at 298.15 K (kcal/mol): -1845.913732377
Atomization free energy at 298.15 K (kcal/mol): -1693.586550136