Molecule SMILES: CCC1(C)CC2CC12
Rotational constants A, B, C (GHz): 3.36858, 1.59935, 1.43454
Dipole moment mu (Debye): 0.2004
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1018.4693
Zero-point vibrational energy (Hartree): 0.200245
Internal energy at 0 K (Hartree): -313.049048
Internal energy at 298.15 K (Hartree): -313.040629
Enthalpy at 298.15 K (Hartree): -313.039685
Free energy at 298.15 K (Hartree): -313.081278
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -2052.6133144501
Atomization energy at 298.15 K (kcal/mol): -2066.8834966191
Atomization enthalpy at 298.15 K (kcal/mol): -2079.332020161
Atomization free energy at 298.15 K (kcal/mol): -1906.224249876