Molecule SMILES: CC1CC2(CC2)C2CC12
Rotational constants A, B, C (GHz): 2.933, 1.34496, 1.10443
Dipole moment mu (Debye): 0.2347
Isotropic polarizability alpha (Bohr^3): 89.38
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1217.6636
Zero-point vibrational energy (Hartree): 0.207374
Internal energy at 0 K (Hartree): -351.150168
Internal energy at 298.15 K (Hartree): -351.141798
Enthalpy at 298.15 K (Hartree): -351.140854
Free energy at 298.15 K (Hartree): -351.182639
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -2212.2189735821
Atomization energy at 298.15 K (kcal/mol): -2227.4090839451
Atomization enthalpy at 298.15 K (kcal/mol): -2240.449975983
Atomization free energy at 298.15 K (kcal/mol): -2056.8540202721