Molecule SMILES: CC1CC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.7543, 1.69454, 1.52618
Dipole moment mu (Debye): 0.0764
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3732
Electronic spatial extent r2 (Bohr^2): 970.2513
Zero-point vibrational energy (Hartree): 0.202022
Internal energy at 0 K (Hartree): -313.075988
Internal energy at 298.15 K (Hartree): -313.068278
Enthalpy at 298.15 K (Hartree): -313.067333
Free energy at 298.15 K (Hartree): -313.10722
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -2069.51840691
Atomization energy at 298.15 K (kcal/mol): -2084.2334929601
Atomization enthalpy at 298.15 K (kcal/mol): -2096.681388993
Atomization free energy at 298.15 K (kcal/mol): -1922.503088354