Molecule SMILES: CC1=NC2C3C2C(=N)N13
Rotational constants A, B, C (GHz): 2.60914, 2.11998, 1.43385
Dipole moment mu (Debye): 1.8601
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 916.2721
Zero-point vibrational energy (Hartree): 0.125508
Internal energy at 0 K (Hartree): -396.893266
Internal energy at 298.15 K (Hartree): -396.886241
Enthalpy at 298.15 K (Hartree): -396.885297
Free energy at 298.15 K (Hartree): -396.924548
Heat capacity at 298.15 K (cal/mol K): 27.786
Atomization energy at 0 K (kcal/mol): -1605.88338226
Atomization energy at 298.15 K (kcal/mol): -1615.695740493
Atomization enthalpy at 298.15 K (kcal/mol): -1624.585660496
Atomization free energy at 298.15 K (kcal/mol): -1495.646366194