Molecule SMILES: C1N=CN2C=NCC12
Rotational constants A, B, C (GHz): 4.44071, 2.21216, 1.64749
Dipole moment mu (Debye): 0.9912
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 761.7245
Zero-point vibrational energy (Hartree): 0.123166
Internal energy at 0 K (Hartree): -358.860259
Internal energy at 298.15 K (Hartree): -358.854291
Enthalpy at 298.15 K (Hartree): -358.853347
Free energy at 298.15 K (Hartree): -358.890556
Heat capacity at 298.15 K (cal/mol K): 22.701
Atomization energy at 0 K (kcal/mol): -1489.019243645
Atomization energy at 298.15 K (kcal/mol): -1498.605698638
Atomization enthalpy at 298.15 K (kcal/mol): -1506.903250145
Atomization free energy at 298.15 K (kcal/mol): -1387.291249619