Molecule SMILES: C1C2CC3(CC4NC34)N12
Rotational constants A, B, C (GHz): 3.8991, 1.33983, 1.32025
Dipole moment mu (Debye): 1.2338
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1039.6994
Zero-point vibrational energy (Hartree): 0.161018
Internal energy at 0 K (Hartree): -381.971967
Internal energy at 298.15 K (Hartree): -381.964825
Enthalpy at 298.15 K (Hartree): -381.963881
Free energy at 298.15 K (Hartree): -382.003323
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1803.5305194991
Atomization energy at 298.15 K (kcal/mol): -1815.9357449201
Atomization enthalpy at 298.15 K (kcal/mol): -1826.604652938
Atomization free energy at 298.15 K (kcal/mol): -1673.5916033601