Molecule SMILES: CC1=CC2(C)CC1(C)C2
Rotational constants A, B, C (GHz): 2.66764, 1.47677, 1.1346
Dipole moment mu (Debye): 0.2964
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1206.3621
Zero-point vibrational energy (Hartree): 0.204639
Internal energy at 0 K (Hartree): -351.146112
Internal energy at 298.15 K (Hartree): -351.136817
Enthalpy at 298.15 K (Hartree): -351.135873
Free energy at 298.15 K (Hartree): -351.179133
Heat capacity at 298.15 K (cal/mol K): 37.028
Atomization energy at 0 K (kcal/mol): -2209.6737970781
Atomization energy at 298.15 K (kcal/mol): -2224.2834616161
Atomization enthalpy at 298.15 K (kcal/mol): -2237.324353654
Atomization free energy at 298.15 K (kcal/mol): -2054.653973718