Molecule SMILES: C1C2OC3COC1CC23
Rotational constants A, B, C (GHz): 2.40597, 2.25243, 1.84422
Dipole moment mu (Debye): 2.3351
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 861.1397
Zero-point vibrational energy (Hartree): 0.163449
Internal energy at 0 K (Hartree): -423.028095
Internal energy at 298.15 K (Hartree): -423.021848
Enthalpy at 298.15 K (Hartree): -423.020903
Free energy at 298.15 K (Hartree): -423.058328
Heat capacity at 298.15 K (cal/mol K): 26.841
Atomization energy at 0 K (kcal/mol): -1862.9506017271
Atomization energy at 298.15 K (kcal/mol): -1875.917447703
Atomization enthalpy at 298.15 K (kcal/mol): -1886.585728212
Atomization free energy at 298.15 K (kcal/mol): -1732.411159475