Molecule SMILES: CCC1(C)CC2C(C)C12
Rotational constants A, B, C (GHz): 2.17912, 1.46827, 1.10837
Dipole moment mu (Debye): 0.1664
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1268.6208
Zero-point vibrational energy (Hartree): 0.228288
Internal energy at 0 K (Hartree): -352.335332
Internal energy at 298.15 K (Hartree): -352.325374
Enthalpy at 298.15 K (Hartree): -352.32443
Free energy at 298.15 K (Hartree): -352.369665
Heat capacity at 298.15 K (cal/mol K): 38.872
Atomization energy at 0 K (kcal/mol): -2328.068430144
Atomization energy at 298.15 K (kcal/mol): -2344.0391617031
Atomization enthalpy at 298.15 K (kcal/mol): -2358.266045751
Atomization free energy at 298.15 K (kcal/mol): -2160.5009368201