Molecule SMILES: C1C2OC3COC(C3)C12
Rotational constants A, B, C (GHz): 2.65018, 1.98519, 1.71982
Dipole moment mu (Debye): 1.4033
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 890.9943
Zero-point vibrational energy (Hartree): 0.162604
Internal energy at 0 K (Hartree): -423.013003
Internal energy at 298.15 K (Hartree): -423.0064
Enthalpy at 298.15 K (Hartree): -423.005456
Free energy at 298.15 K (Hartree): -423.043662
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1853.4802358991
Atomization energy at 298.15 K (kcal/mol): -1866.223688671
Atomization enthalpy at 298.15 K (kcal/mol): -1876.892596689
Atomization free energy at 298.15 K (kcal/mol): -1723.208112481