Molecule SMILES: CC1(C)CC2C3CC2C13
Rotational constants A, B, C (GHz): 3.14404, 1.41231, 1.37585
Dipole moment mu (Debye): 0.1106
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3728
Electronic spatial extent r2 (Bohr^2): 1100.3052
Zero-point vibrational energy (Hartree): 0.207381
Internal energy at 0 K (Hartree): -351.131099
Internal energy at 298.15 K (Hartree): -351.123116
Enthalpy at 298.15 K (Hartree): -351.122172
Free energy at 298.15 K (Hartree): -351.162881
Heat capacity at 298.15 K (cal/mol K): 33.356
Atomization energy at 0 K (kcal/mol): -2200.2530044611
Atomization energy at 298.15 K (kcal/mol): -2215.6859608071
Atomization enthalpy at 298.15 K (kcal/mol): -2228.726852845
Atomization free energy at 298.15 K (kcal/mol): -2044.4556974501