Molecule SMILES: CC12CCC1=CC1CC21
Rotational constants A, B, C (GHz): 2.66088, 1.70695, 1.44943
Dipole moment mu (Debye): 0.4362
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1024.2307
Zero-point vibrational energy (Hartree): 0.184161
Internal energy at 0 K (Hartree): -349.928361
Internal energy at 298.15 K (Hartree): -349.920708
Enthalpy at 298.15 K (Hartree): -349.919764
Free energy at 298.15 K (Hartree): -349.959797
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -2073.375704733
Atomization energy at 298.15 K (kcal/mol): -2087.2386335611
Atomization enthalpy at 298.15 K (kcal/mol): -2099.093533589
Atomization free energy at 298.15 K (kcal/mol): -1930.73224138