Molecule SMILES: C1NC2C1N1N=CC=C21
Rotational constants A, B, C (GHz): 4.03242, 1.58671, 1.36144
Dipole moment mu (Debye): 1.7068
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 937.1049
Zero-point vibrational energy (Hartree): 0.1288
Internal energy at 0 K (Hartree): -396.878796
Internal energy at 298.15 K (Hartree): -396.872458
Enthalpy at 298.15 K (Hartree): -396.871514
Free energy at 298.15 K (Hartree): -396.909677
Heat capacity at 298.15 K (cal/mol K): 25.099
Atomization energy at 0 K (kcal/mol): -1596.80332703
Atomization energy at 298.15 K (kcal/mol): -1607.046783946
Atomization enthalpy at 298.15 K (kcal/mol): -1615.936703949
Atomization free energy at 298.15 K (kcal/mol): -1486.314679855