Molecule SMILES: CC1CC2C3CC2C13O
Rotational constants A, B, C (GHz): 2.65155, 1.83129, 1.33702
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1028.2368
Zero-point vibrational energy (Hartree): 0.183882
Internal energy at 0 K (Hartree): -387.061462
Internal energy at 298.15 K (Hartree): -387.053599
Enthalpy at 298.15 K (Hartree): -387.052655
Free energy at 298.15 K (Hartree): -387.093224
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -2020.2219273791
Atomization energy at 298.15 K (kcal/mol): -2033.9524518081
Atomization enthalpy at 298.15 K (kcal/mol): -2045.807351836
Atomization free energy at 298.15 K (kcal/mol): -1877.5270082881