Molecule SMILES: OC1CC2OC2C2OC12
Rotational constants A, B, C (GHz): 2.92384, 1.62613, 1.23249
Dipole moment mu (Debye): 2.0926
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1001.9548
Zero-point vibrational energy (Hartree): 0.136942
Internal energy at 0 K (Hartree): -458.924254
Internal energy at 298.15 K (Hartree): -458.916981
Enthalpy at 298.15 K (Hartree): -458.916037
Free energy at 298.15 K (Hartree): -458.955857
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1661.4562068091
Atomization energy at 298.15 K (kcal/mol): -1672.0014955541
Atomization enthalpy at 298.15 K (kcal/mol): -1681.4844115621
Atomization free energy at 298.15 K (kcal/mol): -1544.891389987