Molecule SMILES: CC1CCC=C(C)CC1
Rotational constants A, B, C (GHz): 2.74584, 1.1323, 0.88089
Dipole moment mu (Debye): 0.2548
Isotropic polarizability alpha (Bohr^3): 95.34
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1447.1908
Zero-point vibrational energy (Hartree): 0.230217
Internal energy at 0 K (Hartree): -352.386277
Internal energy at 298.15 K (Hartree): -352.376678
Enthalpy at 298.15 K (Hartree): -352.375734
Free energy at 298.15 K (Hartree): -352.420158
Heat capacity at 298.15 K (cal/mol K): 37.717
Atomization energy at 0 K (kcal/mol): -2360.0368761491
Atomization energy at 298.15 K (kcal/mol): -2376.2328834391
Atomization enthalpy at 298.15 K (kcal/mol): -2390.459767487
Atomization free energy at 298.15 K (kcal/mol): -2192.1857487571