Molecule SMILES: CCCC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.79128, 0.88078, 0.80778
Dipole moment mu (Debye): 0.242
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1546.7236
Zero-point vibrational energy (Hartree): 0.205954
Internal energy at 0 K (Hartree): -351.077432
Internal energy at 298.15 K (Hartree): -351.068477
Enthalpy at 298.15 K (Hartree): -351.067533
Free energy at 298.15 K (Hartree): -351.111695
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -2166.576478958
Atomization energy at 298.15 K (kcal/mol): -2181.3994965561
Atomization enthalpy at 298.15 K (kcal/mol): -2194.440388594
Atomization free energy at 298.15 K (kcal/mol): -2012.3360217761