Molecule SMILES: CC1C2CC(C)C=CC12
Rotational constants A, B, C (GHz): 2.76504, 1.26274, 1.14521
Dipole moment mu (Debye): 0.261
Isotropic polarizability alpha (Bohr^3): 91.23
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1237.8041
Zero-point vibrational energy (Hartree): 0.207413
Internal energy at 0 K (Hartree): -351.164927
Internal energy at 298.15 K (Hartree): -351.156152
Enthalpy at 298.15 K (Hartree): -351.155208
Free energy at 298.15 K (Hartree): -351.197969
Heat capacity at 298.15 K (cal/mol K): 35.034
Atomization energy at 0 K (kcal/mol): -2221.480378913
Atomization energy at 298.15 K (kcal/mol): -2236.4163481311
Atomization enthalpy at 298.15 K (kcal/mol): -2249.457240169
Atomization free energy at 298.15 K (kcal/mol): -2066.4737332421