Molecule SMILES: CCC1C2C3CCC2C13
Rotational constants A, B, C (GHz): 4.45444, 1.03829, 0.998
Dipole moment mu (Debye): 0.0743
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3793
Electronic spatial extent r2 (Bohr^2): 1329.9647
Zero-point vibrational energy (Hartree): 0.208235
Internal energy at 0 K (Hartree): -351.128623
Internal energy at 298.15 K (Hartree): -351.120577
Enthalpy at 298.15 K (Hartree): -351.119633
Free energy at 298.15 K (Hartree): -351.161267
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -2198.699292177
Atomization energy at 298.15 K (kcal/mol): -2214.0927154561
Atomization enthalpy at 298.15 K (kcal/mol): -2227.133607494
Atomization free energy at 298.15 K (kcal/mol): -2043.4428979241