Molecule SMILES: CC12CN3CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.07964, 2.04115, 1.6263
Dipole moment mu (Debye): 0.3743
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 891.3158
Zero-point vibrational energy (Hartree): 0.161816
Internal energy at 0 K (Hartree): -381.999132
Internal energy at 298.15 K (Hartree): -381.992471
Enthalpy at 298.15 K (Hartree): -381.991527
Free energy at 298.15 K (Hartree): -382.029619
Heat capacity at 298.15 K (cal/mol K): 28.288
Atomization energy at 0 K (kcal/mol): -1820.576801484
Atomization energy at 298.15 K (kcal/mol): -1833.2838587341
Atomization enthalpy at 298.15 K (kcal/mol): -1843.952766752
Atomization free energy at 298.15 K (kcal/mol): -1690.0925800241