Molecule SMILES: C1C2C3C4CCC13N24
Rotational constants A, B, C (GHz): 4.47943, 2.53391, 2.06835
Dipole moment mu (Debye): 1.606
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 707.0213
Zero-point vibrational energy (Hartree): 0.145238
Internal energy at 0 K (Hartree): -326.630253
Internal energy at 298.15 K (Hartree): -326.624787
Enthalpy at 298.15 K (Hartree): -326.623843
Free energy at 298.15 K (Hartree): -326.659357
Heat capacity at 298.15 K (cal/mol K): 23.507
Atomization energy at 0 K (kcal/mol): -1641.896751279
Atomization energy at 298.15 K (kcal/mol): -1653.5765762961
Atomization enthalpy at 298.15 K (kcal/mol): -1663.060119813
Atomization free energy at 298.15 K (kcal/mol): -1526.6653910821