Molecule SMILES: CC12CC3C1C1CC1C23
Rotational constants A, B, C (GHz): 2.85624, 1.85471, 1.48936
Dipole moment mu (Debye): 0.0448
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0973
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 978.655
Zero-point vibrational energy (Hartree): 0.184732
Internal energy at 0 K (Hartree): -349.899651
Internal energy at 298.15 K (Hartree): -349.892438
Enthalpy at 298.15 K (Hartree): -349.891494
Free energy at 298.15 K (Hartree): -349.930891
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -2055.359921343
Atomization energy at 298.15 K (kcal/mol): -2069.4989541311
Atomization enthalpy at 298.15 K (kcal/mol): -2081.353854159
Atomization free energy at 298.15 K (kcal/mol): -1912.593466226