Molecule SMILES: CCC1=NNC(=N)C=C1
Rotational constants A, B, C (GHz): 4.60502, 1.02425, 0.84657
Dipole moment mu (Debye): 2.4167
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1357.2312
Zero-point vibrational energy (Hartree): 0.149458
Internal energy at 0 K (Hartree): -398.151996
Internal energy at 298.15 K (Hartree): -398.143644
Enthalpy at 298.15 K (Hartree): -398.1427
Free energy at 298.15 K (Hartree): -398.185229
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1767.896165916
Atomization energy at 298.15 K (kcal/mol): -1778.652925194
Atomization enthalpy at 298.15 K (kcal/mol): -1788.728837207
Atomization free energy at 298.15 K (kcal/mol): -1645.5124581371