Molecule SMILES: CCC1OC11COC1
Rotational constants A, B, C (GHz): 5.5605, 1.15542, 1.08035
Dipole moment mu (Debye): 2.0148
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1144.6994
Zero-point vibrational energy (Hartree): 0.152434
Internal energy at 0 K (Hartree): -384.899816
Internal energy at 298.15 K (Hartree): -384.891607
Enthalpy at 298.15 K (Hartree): -384.890663
Free energy at 298.15 K (Hartree): -384.932894
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1686.302425664
Atomization energy at 298.15 K (kcal/mol): -1697.148918729
Atomization enthalpy at 298.15 K (kcal/mol): -1707.225458251
Atomization free energy at 298.15 K (kcal/mol): -1566.675364922