Molecule SMILES: CCC1(O)C2OC(C)C12
Rotational constants A, B, C (GHz): 2.58694, 1.27746, 1.09958
Dipole moment mu (Debye): 0.3959
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1230.7889
Zero-point vibrational energy (Hartree): 0.180441
Internal energy at 0 K (Hartree): -424.18138
Internal energy at 298.15 K (Hartree): -424.171926
Enthalpy at 298.15 K (Hartree): -424.170981
Free energy at 298.15 K (Hartree): -424.21516
Heat capacity at 298.15 K (cal/mol K): 36.275
Atomization energy at 0 K (kcal/mol): -1958.795698878
Atomization energy at 298.15 K (kcal/mol): -1971.527228979
Atomization enthalpy at 298.15 K (kcal/mol): -1983.381501498
Atomization free energy at 298.15 K (kcal/mol): -1817.111069277