Molecule SMILES: CCCC12CC1C1CC21
Rotational constants A, B, C (GHz): 3.75931, 0.93243, 0.86346
Dipole moment mu (Debye): 0.3253
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1480.1998
Zero-point vibrational energy (Hartree): 0.20551
Internal energy at 0 K (Hartree): -351.091484
Internal energy at 298.15 K (Hartree): -351.082476
Enthalpy at 298.15 K (Hartree): -351.081531
Free energy at 298.15 K (Hartree): -351.125449
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -2175.394235426
Atomization energy at 298.15 K (kcal/mol): -2190.1839950471
Atomization enthalpy at 298.15 K (kcal/mol): -2203.224259576
Atomization free energy at 298.15 K (kcal/mol): -2020.9667805621