Molecule SMILES: CC12CCC(C1)C=CC2
Rotational constants A, B, C (GHz): 2.42085, 1.80251, 1.41138
Dipole moment mu (Debye): 0.1574
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1055.9735
Zero-point vibrational energy (Hartree): 0.209254
Internal energy at 0 K (Hartree): -351.193073
Internal energy at 298.15 K (Hartree): -351.185287
Enthalpy at 298.15 K (Hartree): -351.184343
Free energy at 298.15 K (Hartree): -351.224594
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -2239.1422472271
Atomization energy at 298.15 K (kcal/mol): -2254.6988228461
Atomization enthalpy at 298.15 K (kcal/mol): -2267.739714884
Atomization free energy at 298.15 K (kcal/mol): -2083.1811603671