Molecule SMILES: C1CCC(=C2CCC2)C1
Rotational constants A, B, C (GHz): 4.10111, 0.94425, 0.80245
Dipole moment mu (Debye): 0.1334
Isotropic polarizability alpha (Bohr^3): 95.03
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1505.3188
Zero-point vibrational energy (Hartree): 0.207143
Internal energy at 0 K (Hartree): -351.166774
Internal energy at 298.15 K (Hartree): -351.157876
Enthalpy at 298.15 K (Hartree): -351.156932
Free energy at 298.15 K (Hartree): -351.201508
Heat capacity at 298.15 K (cal/mol K): 33.843
Atomization energy at 0 K (kcal/mol): -2222.639388036
Atomization energy at 298.15 K (kcal/mol): -2237.4981736471
Atomization enthalpy at 298.15 K (kcal/mol): -2250.539065685
Atomization free energy at 298.15 K (kcal/mol): -2068.694487593