Molecule SMILES: C1C2C3CC4CC2C13O4
Rotational constants A, B, C (GHz): 3.09994, 1.9658, 1.89316
Dipole moment mu (Debye): 1.447
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 849.7933
Zero-point vibrational energy (Hartree): 0.163634
Internal energy at 0 K (Hartree): -385.814978
Internal energy at 298.15 K (Hartree): -385.809206
Enthalpy at 298.15 K (Hartree): -385.808262
Free energy at 298.15 K (Hartree): -385.844608
Heat capacity at 298.15 K (cal/mol K): 26.226
Atomization energy at 0 K (kcal/mol): -1865.8936189371
Atomization energy at 298.15 K (kcal/mol): -1879.1591591971
Atomization enthalpy at 298.15 K (kcal/mol): -1889.828067215
Atomization free energy at 298.15 K (kcal/mol): -1735.2318124301