Molecule SMILES: CCCN1C=NCC1=N
Rotational constants A, B, C (GHz): 3.30936, 1.02605, 0.8393
Dipole moment mu (Debye): 1.1689
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1421.9846
Zero-point vibrational energy (Hartree): 0.172296
Internal energy at 0 K (Hartree): -399.362253
Internal energy at 298.15 K (Hartree): -399.353111
Enthalpy at 298.15 K (Hartree): -399.352167
Free energy at 298.15 K (Hartree): -399.397165
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1899.491705815
Atomization energy at 298.15 K (kcal/mol): -1911.5298384711
Atomization enthalpy at 298.15 K (kcal/mol): -1922.791742494
Atomization free energy at 298.15 K (kcal/mol): -1764.790623875