Molecule SMILES: C1C2C3CCCCC2C13
Rotational constants A, B, C (GHz): 2.86525, 1.61099, 1.23656
Dipole moment mu (Debye): 0.2155
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3668
Electronic spatial extent r2 (Bohr^2): 1106.7644
Zero-point vibrational energy (Hartree): 0.210615
Internal energy at 0 K (Hartree): -351.119491
Internal energy at 298.15 K (Hartree): -351.112289
Enthalpy at 298.15 K (Hartree): -351.111345
Free energy at 298.15 K (Hartree): -351.150765
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -2192.968879989
Atomization energy at 298.15 K (kcal/mol): -2208.8919208641
Atomization enthalpy at 298.15 K (kcal/mol): -2221.932812902
Atomization free energy at 298.15 K (kcal/mol): -2036.852798406