Molecule SMILES: C1C2OCOC3CC2C13
Rotational constants A, B, C (GHz): 2.44366, 2.16857, 1.79034
Dipole moment mu (Debye): 1.5222
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 875.2482
Zero-point vibrational energy (Hartree): 0.162528
Internal energy at 0 K (Hartree): -422.982503
Internal energy at 298.15 K (Hartree): -422.975911
Enthalpy at 298.15 K (Hartree): -422.974967
Free energy at 298.15 K (Hartree): -423.013192
Heat capacity at 298.15 K (cal/mol K): 27.704
Atomization energy at 0 K (kcal/mol): -1834.3412113991
Atomization energy at 298.15 K (kcal/mol): -1847.09156677
Atomization enthalpy at 298.15 K (kcal/mol): -1857.760474788
Atomization free energy at 298.15 K (kcal/mol): -1704.0879132511