Molecule SMILES: CCC1CC2(C)CC12
Rotational constants A, B, C (GHz): 4.83394, 1.22343, 1.1082
Dipole moment mu (Debye): 0.2739
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1187.6332
Zero-point vibrational energy (Hartree): 0.200142
Internal energy at 0 K (Hartree): -313.054045
Internal energy at 298.15 K (Hartree): -313.045364
Enthalpy at 298.15 K (Hartree): -313.04442
Free energy at 298.15 K (Hartree): -313.086847
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -2055.748976923
Atomization energy at 298.15 K (kcal/mol): -2069.8547517341
Atomization enthalpy at 298.15 K (kcal/mol): -2082.303275276
Atomization free energy at 298.15 K (kcal/mol): -1909.718847497