Molecule SMILES: OC1C2OC2CC2OC12
Rotational constants A, B, C (GHz): 2.41159, 2.03365, 1.36566
Dipole moment mu (Debye): 3.3847
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 947.8414
Zero-point vibrational energy (Hartree): 0.13715
Internal energy at 0 K (Hartree): -458.929929
Internal energy at 298.15 K (Hartree): -458.922655
Enthalpy at 298.15 K (Hartree): -458.921711
Free energy at 298.15 K (Hartree): -458.961538
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1665.0173203841
Atomization energy at 298.15 K (kcal/mol): -1675.5619816201
Atomization enthalpy at 298.15 K (kcal/mol): -1685.044897628
Atomization free energy at 298.15 K (kcal/mol): -1548.4562686161