Molecule SMILES: CC1C2CC11C=CCC21
Rotational constants A, B, C (GHz): 2.91868, 1.54448, 1.40187
Dipole moment mu (Debye): 0.2704
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1051.5851
Zero-point vibrational energy (Hartree): 0.184808
Internal energy at 0 K (Hartree): -349.888266
Internal energy at 298.15 K (Hartree): -349.880911
Enthalpy at 298.15 K (Hartree): -349.879967
Free energy at 298.15 K (Hartree): -349.919515
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -2048.215731378
Atomization energy at 298.15 K (kcal/mol): -2062.2656578881
Atomization enthalpy at 298.15 K (kcal/mol): -2074.120557916
Atomization free energy at 298.15 K (kcal/mol): -1905.454923842