Molecule SMILES: C1CC2C3C4CC3C24O1
Rotational constants A, B, C (GHz): 3.72191, 1.64741, 1.41331
Dipole moment mu (Debye): 1.4034
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 963.8369
Zero-point vibrational energy (Hartree): 0.161466
Internal energy at 0 K (Hartree): -385.793921
Internal energy at 298.15 K (Hartree): -385.787335
Enthalpy at 298.15 K (Hartree): -385.786391
Free energy at 298.15 K (Hartree): -385.824702
Heat capacity at 298.15 K (cal/mol K): 27.688
Atomization energy at 0 K (kcal/mol): -1852.6801619241
Atomization energy at 298.15 K (kcal/mol): -1865.4349098581
Atomization enthalpy at 298.15 K (kcal/mol): -1876.103817876
Atomization free energy at 298.15 K (kcal/mol): -1722.7406182761