Molecule SMILES: C1C2C3C4N5CC4(C35)N12
Rotational constants A, B, C (GHz): 4.01371, 1.909, 1.66296
Dipole moment mu (Debye): 1.3798
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 833.8898
Zero-point vibrational energy (Hartree): 0.138785
Internal energy at 0 K (Hartree): -380.709402
Internal energy at 298.15 K (Hartree): -380.703761
Enthalpy at 298.15 K (Hartree): -380.702816
Free energy at 298.15 K (Hartree): -380.738953
Heat capacity at 298.15 K (cal/mol K): 25.028
Atomization energy at 0 K (kcal/mol): -1639.111238828
Atomization energy at 298.15 K (kcal/mol): -1650.68124977
Atomization enthalpy at 298.15 K (kcal/mol): -1660.163538269
Atomization free energy at 298.15 K (kcal/mol): -1521.410630716