Molecule SMILES: C1C=C2C3NC3C3C2N13
Rotational constants A, B, C (GHz): 3.26617, 2.0214, 1.69394
Dipole moment mu (Debye): 2.0018
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 839.5117
Zero-point vibrational energy (Hartree): 0.139084
Internal energy at 0 K (Hartree): -380.750766
Internal energy at 298.15 K (Hartree): -380.744738
Enthalpy at 298.15 K (Hartree): -380.743794
Free energy at 298.15 K (Hartree): -380.780761
Heat capacity at 298.15 K (cal/mol K): 25.943
Atomization energy at 0 K (kcal/mol): -1665.067521104
Atomization energy at 298.15 K (kcal/mol): -1676.394686063
Atomization enthalpy at 298.15 K (kcal/mol): -1685.877602071
Atomization free energy at 298.15 K (kcal/mol): -1547.645526988