Molecule SMILES: CCC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 5.61077, 1.05656, 1.00106
Dipole moment mu (Debye): 0.2114
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 1280.5524
Zero-point vibrational energy (Hartree): 0.200133
Internal energy at 0 K (Hartree): -313.053212
Internal energy at 298.15 K (Hartree): -313.044577
Enthalpy at 298.15 K (Hartree): -313.043633
Free energy at 298.15 K (Hartree): -313.086554
Heat capacity at 298.15 K (cal/mol K): 33.015
Atomization energy at 0 K (kcal/mol): -2055.226261926
Atomization energy at 298.15 K (kcal/mol): -2069.3609021511
Atomization enthalpy at 298.15 K (kcal/mol): -2081.809425693
Atomization free energy at 298.15 K (kcal/mol): -1909.53498736