Molecule SMILES: OC1COC11COC1=O
Rotational constants A, B, C (GHz): 2.67584, 1.39792, 1.24629
Dipole moment mu (Debye): 3.8106
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1038.7062
Zero-point vibrational energy (Hartree): 0.111851
Internal energy at 0 K (Hartree): -494.889582
Internal energy at 298.15 K (Hartree): -494.88156
Enthalpy at 298.15 K (Hartree): -494.880616
Free energy at 298.15 K (Hartree): -494.922718
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1503.3659819121
Atomization energy at 298.15 K (kcal/mol): -1511.663533419
Atomization enthalpy at 298.15 K (kcal/mol): -1519.960457417
Atomization free energy at 298.15 K (kcal/mol): -1400.878074487