Molecule SMILES: C1C2COC3CCC2C13
Rotational constants A, B, C (GHz): 2.53117, 2.02804, 1.7639
Dipole moment mu (Debye): 1.3684
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 915.4993
Zero-point vibrational energy (Hartree): 0.187507
Internal energy at 0 K (Hartree): -387.096348
Internal energy at 298.15 K (Hartree): -387.089808
Enthalpy at 298.15 K (Hartree): -387.088864
Free energy at 298.15 K (Hartree): -387.126854
Heat capacity at 298.15 K (cal/mol K): 28.37
Atomization energy at 0 K (kcal/mol): -2042.113206353
Atomization energy at 298.15 K (kcal/mol): -2056.673925189
Atomization enthalpy at 298.15 K (kcal/mol): -2068.528825217
Atomization free energy at 298.15 K (kcal/mol): -1898.630135958