Molecule SMILES: CC12CCCC1C1CC21
Rotational constants A, B, C (GHz): 2.29635, 1.81153, 1.41272
Dipole moment mu (Debye): 0.184
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1064.9343
Zero-point vibrational energy (Hartree): 0.208411
Internal energy at 0 K (Hartree): -351.144172
Internal energy at 298.15 K (Hartree): -351.136365
Enthalpy at 298.15 K (Hartree): -351.135421
Free energy at 298.15 K (Hartree): -351.175751
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -2208.4564296181
Atomization energy at 298.15 K (kcal/mol): -2223.9998275481
Atomization enthalpy at 298.15 K (kcal/mol): -2237.040719586
Atomization free energy at 298.15 K (kcal/mol): -2052.53173828