Molecule SMILES: C1CC2C3CCCC2C13
Rotational constants A, B, C (GHz): 3.32268, 1.49379, 1.37243
Dipole moment mu (Debye): 0.1648
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3589
Electronic spatial extent r2 (Bohr^2): 1068.8548
Zero-point vibrational energy (Hartree): 0.211448
Internal energy at 0 K (Hartree): -351.169227
Internal energy at 298.15 K (Hartree): -351.162276
Enthalpy at 298.15 K (Hartree): -351.161332
Free energy at 298.15 K (Hartree): -351.200067
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -2224.178667613
Atomization energy at 298.15 K (kcal/mol): -2240.2592132471
Atomization enthalpy at 298.15 K (kcal/mol): -2253.300105285
Atomization free energy at 298.15 K (kcal/mol): -2067.790247124