Molecule SMILES: CN1C=NC2CCN=C12
Rotational constants A, B, C (GHz): 2.98678, 1.70455, 1.14848
Dipole moment mu (Debye): 1.5087
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1061.564
Zero-point vibrational energy (Hartree): 0.150827
Internal energy at 0 K (Hartree): -398.151502
Internal energy at 298.15 K (Hartree): -398.14385
Enthalpy at 298.15 K (Hartree): -398.142905
Free energy at 298.15 K (Hartree): -398.183909
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1767.58617647
Atomization energy at 298.15 K (kcal/mol): -1778.782192048
Atomization enthalpy at 298.15 K (kcal/mol): -1788.857476552
Atomization free energy at 298.15 K (kcal/mol): -1644.684146257