Molecule SMILES: CCC1CC1CC1CC1
Rotational constants A, B, C (GHz): 3.87779, 0.69114, 0.66676
Dipole moment mu (Debye): 0.1876
Isotropic polarizability alpha (Bohr^3): 93.59
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 1856.2811
Zero-point vibrational energy (Hartree): 0.228694
Internal energy at 0 K (Hartree): -352.335314
Internal energy at 298.15 K (Hartree): -352.325085
Enthalpy at 298.15 K (Hartree): -352.324141
Free energy at 298.15 K (Hartree): -352.371503
Heat capacity at 298.15 K (cal/mol K): 38.24
Atomization energy at 0 K (kcal/mol): -2328.057134982
Atomization energy at 298.15 K (kcal/mol): -2343.8578116021
Atomization enthalpy at 298.15 K (kcal/mol): -2358.08469565
Atomization free energy at 298.15 K (kcal/mol): -2161.6542983621