Molecule SMILES: CC1OCCC2OC12C
Rotational constants A, B, C (GHz): 2.19164, 1.82089, 1.22621
Dipole moment mu (Debye): 2.294
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1105.6302
Zero-point vibrational energy (Hartree): 0.182329
Internal energy at 0 K (Hartree): -424.22753
Internal energy at 298.15 K (Hartree): -424.218766
Enthalpy at 298.15 K (Hartree): -424.217821
Free energy at 298.15 K (Hartree): -424.260478
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1987.7552392281
Atomization energy at 298.15 K (kcal/mol): -2000.9197505391
Atomization enthalpy at 298.15 K (kcal/mol): -2012.774023058
Atomization free energy at 298.15 K (kcal/mol): -1845.548522139