Molecule SMILES: CCCC1(C)C2CCC12
Rotational constants A, B, C (GHz): 2.43232, 1.13576, 0.91967
Dipole moment mu (Debye): 0.1907
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1441.5368
Zero-point vibrational energy (Hartree): 0.228717
Internal energy at 0 K (Hartree): -352.336604
Internal energy at 298.15 K (Hartree): -352.326702
Enthalpy at 298.15 K (Hartree): -352.325758
Free energy at 298.15 K (Hartree): -352.371427
Heat capacity at 298.15 K (cal/mol K): 38.107
Atomization energy at 0 K (kcal/mol): -2328.8666215921
Atomization energy at 298.15 K (kcal/mol): -2344.8724936551
Atomization enthalpy at 298.15 K (kcal/mol): -2359.099377703
Atomization free energy at 298.15 K (kcal/mol): -2161.606607678