Molecule SMILES: C1CC1CCCC2CC2
Rotational constants A, B, C (GHz): 6.14338, 0.51275, 0.50709
Dipole moment mu (Debye): 0.0759
Isotropic polarizability alpha (Bohr^3): 94.13
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3587
Electronic spatial extent r2 (Bohr^2): 2282.2563
Zero-point vibrational energy (Hartree): 0.228966
Internal energy at 0 K (Hartree): -352.335155
Internal energy at 298.15 K (Hartree): -352.325055
Enthalpy at 298.15 K (Hartree): -352.324111
Free energy at 298.15 K (Hartree): -352.37151
Heat capacity at 298.15 K (cal/mol K): 37.628
Atomization energy at 0 K (kcal/mol): -2327.957361051
Atomization energy at 298.15 K (kcal/mol): -2343.8389863321
Atomization enthalpy at 298.15 K (kcal/mol): -2358.06587038
Atomization free energy at 298.15 K (kcal/mol): -2161.6586909251