Molecule SMILES: OC1C2OC2C11COC1
Rotational constants A, B, C (GHz): 2.91797, 1.45637, 1.2598
Dipole moment mu (Debye): 2.3403
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1027.2832
Zero-point vibrational energy (Hartree): 0.135523
Internal energy at 0 K (Hartree): -458.886828
Internal energy at 298.15 K (Hartree): -458.879096
Enthalpy at 298.15 K (Hartree): -458.878152
Free energy at 298.15 K (Hartree): -458.919523
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1637.9710549751
Atomization energy at 298.15 K (kcal/mol): -1648.228317089
Atomization enthalpy at 298.15 K (kcal/mol): -1657.711233097
Atomization free energy at 298.15 K (kcal/mol): -1522.0914779811