Molecule SMILES: C1C2C3N4CCCC13C24
Rotational constants A, B, C (GHz): 3.27774, 1.91121, 1.45937
Dipole moment mu (Debye): 1.5059
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 942.1647
Zero-point vibrational energy (Hartree): 0.174358
Internal energy at 0 K (Hartree): -365.924608
Internal energy at 298.15 K (Hartree): -365.918141
Enthalpy at 298.15 K (Hartree): -365.917197
Free energy at 298.15 K (Hartree): -365.954963
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1922.416492112
Atomization energy at 298.15 K (kcal/mol): -1936.134466361
Atomization enthalpy at 298.15 K (kcal/mol): -1947.396370384
Atomization free energy at 298.15 K (kcal/mol): -1785.472065497