Molecule SMILES: CCC1C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.59941, 1.44406, 1.12253
Dipole moment mu (Debye): 1.1436
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1174.8291
Zero-point vibrational energy (Hartree): 0.182635
Internal energy at 0 K (Hartree): -387.038231
Internal energy at 298.15 K (Hartree): -387.029732
Enthalpy at 298.15 K (Hartree): -387.028788
Free energy at 298.15 K (Hartree): -387.071173
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -2005.6442658001
Atomization energy at 298.15 K (kcal/mol): -2018.9756945051
Atomization enthalpy at 298.15 K (kcal/mol): -2030.830594533
Atomization free energy at 298.15 K (kcal/mol): -1863.6898073291