Molecule SMILES: CC1CC1CC1CC1C
Rotational constants A, B, C (GHz): 3.17514, 0.8091, 0.72715
Dipole moment mu (Debye): 0.1767
Isotropic polarizability alpha (Bohr^3): 93.39
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1708.7596
Zero-point vibrational energy (Hartree): 0.228299
Internal energy at 0 K (Hartree): -352.336409
Internal energy at 298.15 K (Hartree): -352.326048
Enthalpy at 298.15 K (Hartree): -352.325103
Free energy at 298.15 K (Hartree): -352.372412
Heat capacity at 298.15 K (cal/mol K): 38.887
Atomization energy at 0 K (kcal/mol): -2328.744257337
Atomization energy at 298.15 K (kcal/mol): -2344.4621027691
Atomization enthalpy at 298.15 K (kcal/mol): -2358.688359308
Atomization free energy at 298.15 K (kcal/mol): -2162.2247040431