Molecule SMILES: CC1(C)CC2CC2C1
Rotational constants A, B, C (GHz): 3.48688, 1.65216, 1.63951
Dipole moment mu (Debye): 0.1822
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 957.2297
Zero-point vibrational energy (Hartree): 0.201462
Internal energy at 0 K (Hartree): -313.078918
Internal energy at 298.15 K (Hartree): -313.070899
Enthalpy at 298.15 K (Hartree): -313.069955
Free energy at 298.15 K (Hartree): -313.110531
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -2071.35700828
Atomization energy at 298.15 K (kcal/mol): -2085.8781940491
Atomization enthalpy at 298.15 K (kcal/mol): -2098.326717591
Atomization free energy at 298.15 K (kcal/mol): -1924.580770653