Molecule SMILES: C1NC1C12C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.44678, 1.28968, 1.26267
Dipole moment mu (Debye): 0.7881
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1037.4976
Zero-point vibrational energy (Hartree): 0.136888
Internal energy at 0 K (Hartree): -380.709833
Internal energy at 298.15 K (Hartree): -380.702908
Enthalpy at 298.15 K (Hartree): -380.701964
Free energy at 298.15 K (Hartree): -380.741583
Heat capacity at 298.15 K (cal/mol K): 27.434
Atomization energy at 0 K (kcal/mol): -1639.381695207
Atomization energy at 298.15 K (kcal/mol): -1650.145984593
Atomization enthalpy at 298.15 K (kcal/mol): -1659.628900601
Atomization free energy at 298.15 K (kcal/mol): -1523.060979386