Molecule SMILES: CC12CCC1(C)C=CC2
Rotational constants A, B, C (GHz): 1.9513, 1.8702, 1.55981
Dipole moment mu (Debye): 0.1155
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1065.6772
Zero-point vibrational energy (Hartree): 0.206263
Internal energy at 0 K (Hartree): -351.171054
Internal energy at 298.15 K (Hartree): -351.162332
Enthalpy at 298.15 K (Hartree): -351.161388
Free energy at 298.15 K (Hartree): -351.20351
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -2225.3251265561
Atomization energy at 298.15 K (kcal/mol): -2240.2943537511
Atomization enthalpy at 298.15 K (kcal/mol): -2253.335245789
Atomization free energy at 298.15 K (kcal/mol): -2069.9507606111