Molecule SMILES: CN1C2C3C1=NCC23N
Rotational constants A, B, C (GHz): 3.29139, 1.60923, 1.23285
Dipole moment mu (Debye): 3.0665
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1032.2003
Zero-point vibrational energy (Hartree): 0.146788
Internal energy at 0 K (Hartree): -397.975312
Internal energy at 298.15 K (Hartree): -397.967472
Enthalpy at 298.15 K (Hartree): -397.966528
Free energy at 298.15 K (Hartree): -398.006906
Heat capacity at 298.15 K (cal/mol K): 31.718
Atomization energy at 0 K (kcal/mol): -1657.02536576
Atomization energy at 298.15 K (kcal/mol): -1668.103409646
Atomization enthalpy at 298.15 K (kcal/mol): -1678.179321659
Atomization free energy at 298.15 K (kcal/mol): -1533.61317073