Molecule SMILES: CC1=CCC2(C1)CCC2
Rotational constants A, B, C (GHz): 3.43747, 1.1108, 0.99723
Dipole moment mu (Debye): 0.247
Isotropic polarizability alpha (Bohr^3): 91.53
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1324.6908
Zero-point vibrational energy (Hartree): 0.206619
Internal energy at 0 K (Hartree): -351.169139
Internal energy at 298.15 K (Hartree): -351.16037
Enthalpy at 298.15 K (Hartree): -351.159426
Free energy at 298.15 K (Hartree): -351.202482
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -2224.123446821
Atomization energy at 298.15 K (kcal/mol): -2239.0631810931
Atomization enthalpy at 298.15 K (kcal/mol): -2252.104073131
Atomization free energy at 298.15 K (kcal/mol): -2069.305681359