Molecule SMILES: C1CC2C3C4C3C2C4C1
Rotational constants A, B, C (GHz): 2.97044, 1.93127, 1.57156
Dipole moment mu (Debye): 0.1153
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 937.7094
Zero-point vibrational energy (Hartree): 0.187197
Internal energy at 0 K (Hartree): -349.927434
Internal energy at 298.15 K (Hartree): -349.921034
Enthalpy at 298.15 K (Hartree): -349.92009
Free energy at 298.15 K (Hartree): -349.957694
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -2072.79400389
Atomization energy at 298.15 K (kcal/mol): -2087.4432014951
Atomization enthalpy at 298.15 K (kcal/mol): -2099.298101523
Atomization free energy at 298.15 K (kcal/mol): -1929.4125899531