Molecule SMILES: CCC1C2OC3C2C13O
Rotational constants A, B, C (GHz): 2.67767, 1.46194, 1.13969
Dipole moment mu (Debye): 0.7932
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1131.889
Zero-point vibrational energy (Hartree): 0.158178
Internal energy at 0 K (Hartree): -422.952685
Internal energy at 298.15 K (Hartree): -422.944348
Enthalpy at 298.15 K (Hartree): -422.943403
Free energy at 298.15 K (Hartree): -422.985591
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1815.630148037
Atomization energy at 298.15 K (kcal/mol): -1827.285500203
Atomization enthalpy at 298.15 K (kcal/mol): -1837.953780712
Atomization free energy at 298.15 K (kcal/mol): -1686.768037342