Molecule SMILES: CCC1(C)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.33371, 1.27808, 1.10988
Dipole moment mu (Debye): 0.1001
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3636
Electronic spatial extent r2 (Bohr^2): 1220.5105
Zero-point vibrational energy (Hartree): 0.20566
Internal energy at 0 K (Hartree): -351.086202
Internal energy at 298.15 K (Hartree): -351.077548
Enthalpy at 298.15 K (Hartree): -351.076603
Free energy at 298.15 K (Hartree): -351.119173
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -2172.0797328881
Atomization energy at 298.15 K (kcal/mol): -2187.0916306951
Atomization enthalpy at 298.15 K (kcal/mol): -2200.131895224
Atomization free energy at 298.15 K (kcal/mol): -2017.028534078