Molecule SMILES: CC1(C)CC=CC2CC12
Rotational constants A, B, C (GHz): 2.36428, 1.63299, 1.33665
Dipole moment mu (Debye): 0.2782
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1109.2168
Zero-point vibrational energy (Hartree): 0.206754
Internal energy at 0 K (Hartree): -351.168243
Internal energy at 298.15 K (Hartree): -351.159558
Enthalpy at 298.15 K (Hartree): -351.158613
Free energy at 298.15 K (Hartree): -351.200611
Heat capacity at 298.15 K (cal/mol K): 35.617
Atomization energy at 0 K (kcal/mol): -2223.5611987571
Atomization energy at 298.15 K (kcal/mol): -2238.5536437851
Atomization enthalpy at 298.15 K (kcal/mol): -2251.593908314
Atomization free energy at 298.15 K (kcal/mol): -2068.13161202