Molecule SMILES: CC1C2CC1(C)CC2
Rotational constants A, B, C (GHz): 2.68037, 2.28031, 1.65153
Dipole moment mu (Debye): 0.1219
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3586
Electronic spatial extent r2 (Bohr^2): 919.5411
Zero-point vibrational energy (Hartree): 0.201996
Internal energy at 0 K (Hartree): -313.074224
Internal energy at 298.15 K (Hartree): -313.066437
Enthalpy at 298.15 K (Hartree): -313.065493
Free energy at 298.15 K (Hartree): -313.105479
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -2068.411481034
Atomization energy at 298.15 K (kcal/mol): -2083.0782488911
Atomization enthalpy at 298.15 K (kcal/mol): -2095.526772433
Atomization free energy at 298.15 K (kcal/mol): -1921.410595185