Molecule SMILES: CC(C)C1C2C3CC2C13
Rotational constants A, B, C (GHz): 3.91532, 1.07072, 0.98101
Dipole moment mu (Debye): 0.06
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3643
Electronic spatial extent r2 (Bohr^2): 1334.1189
Zero-point vibrational energy (Hartree): 0.205767
Internal energy at 0 K (Hartree): -351.086799
Internal energy at 298.15 K (Hartree): -351.078165
Enthalpy at 298.15 K (Hartree): -351.077221
Free energy at 298.15 K (Hartree): -351.12004
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -2172.454355761
Atomization energy at 298.15 K (kcal/mol): -2187.4788037481
Atomization enthalpy at 298.15 K (kcal/mol): -2200.519695786
Atomization free energy at 298.15 K (kcal/mol): -2017.5725843811