Molecule SMILES: CCC1(CC1)CC
Rotational constants A, B, C (GHz): 2.69458, 2.48161, 1.61521
Dipole moment mu (Debye): 0.1209
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 894.3035
Zero-point vibrational energy (Hartree): 0.19418
Internal energy at 0 K (Hartree): -274.983908
Internal energy at 298.15 K (Hartree): -274.975372
Enthalpy at 298.15 K (Hartree): -274.974428
Free energy at 298.15 K (Hartree): -275.016521
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1915.585429138
Atomization energy at 298.15 K (kcal/mol): -1928.893012501
Atomization enthalpy at 298.15 K (kcal/mol): -1940.749167547
Atomization free energy at 298.15 K (kcal/mol): -1778.563818916