Molecule SMILES: CC1C(C)=CCC11CC1
Rotational constants A, B, C (GHz): 2.67436, 1.34129, 1.09777
Dipole moment mu (Debye): 0.2963
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1243.4084
Zero-point vibrational energy (Hartree): 0.205686
Internal energy at 0 K (Hartree): -351.167474
Internal energy at 298.15 K (Hartree): -351.158208
Enthalpy at 298.15 K (Hartree): -351.157264
Free energy at 298.15 K (Hartree): -351.201124
Heat capacity at 298.15 K (cal/mol K): 36.243
Atomization energy at 0 K (kcal/mol): -2223.0786443361
Atomization energy at 298.15 K (kcal/mol): -2237.7065066351
Atomization enthalpy at 298.15 K (kcal/mol): -2250.747398673
Atomization free energy at 298.15 K (kcal/mol): -2068.4535241371