Molecule SMILES: CC1(C)CC2CCC12
Rotational constants A, B, C (GHz): 3.47504, 1.73245, 1.54359
Dipole moment mu (Debye): 0.0915
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 967.0788
Zero-point vibrational energy (Hartree): 0.200673
Internal energy at 0 K (Hartree): -313.052814
Internal energy at 298.15 K (Hartree): -313.044688
Enthalpy at 298.15 K (Hartree): -313.043744
Free energy at 298.15 K (Hartree): -313.084904
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -2054.976513344
Atomization energy at 298.15 K (kcal/mol): -2069.4305556501
Atomization enthalpy at 298.15 K (kcal/mol): -2081.879079192
Atomization free energy at 298.15 K (kcal/mol): -1908.49959751