Molecule SMILES: C1C2OC3COCC2C13
Rotational constants A, B, C (GHz): 3.12664, 1.84702, 1.58865
Dipole moment mu (Debye): 2.4223
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 907.079
Zero-point vibrational energy (Hartree): 0.163167
Internal energy at 0 K (Hartree): -423.005651
Internal energy at 298.15 K (Hartree): -422.999304
Enthalpy at 298.15 K (Hartree): -422.99836
Free energy at 298.15 K (Hartree): -423.036035
Heat capacity at 298.15 K (cal/mol K): 26.959
Atomization energy at 0 K (kcal/mol): -1848.8667897311
Atomization energy at 298.15 K (kcal/mol): -1861.7708848071
Atomization enthalpy at 298.15 K (kcal/mol): -1872.439792825
Atomization free energy at 298.15 K (kcal/mol): -1718.422101338