Molecule SMILES: CC12CCCC1C=CC2
Rotational constants A, B, C (GHz): 2.33327, 1.72716, 1.31846
Dipole moment mu (Debye): 0.1551
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1099.0392
Zero-point vibrational energy (Hartree): 0.208674
Internal energy at 0 K (Hartree): -351.192512
Internal energy at 298.15 K (Hartree): -351.184416
Enthalpy at 298.15 K (Hartree): -351.183472
Free energy at 298.15 K (Hartree): -351.225007
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -2238.7902146781
Atomization energy at 298.15 K (kcal/mol): -2254.1522625071
Atomization enthalpy at 298.15 K (kcal/mol): -2267.193154545
Atomization free energy at 298.15 K (kcal/mol): -2083.4403215841