Molecule SMILES: C1C2N=CN3C=NCC123
Rotational constants A, B, C (GHz): 3.32897, 1.90898, 1.39381
Dipole moment mu (Debye): 0.9221
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 899.5573
Zero-point vibrational energy (Hartree): 0.128042
Internal energy at 0 K (Hartree): -396.93081
Internal energy at 298.15 K (Hartree): -396.924493
Enthalpy at 298.15 K (Hartree): -396.923548
Free energy at 298.15 K (Hartree): -396.961359
Heat capacity at 298.15 K (cal/mol K): 25.612
Atomization energy at 0 K (kcal/mol): -1629.442580156
Atomization energy at 298.15 K (kcal/mol): -1639.699214761
Atomization enthalpy at 298.15 K (kcal/mol): -1648.588507255
Atomization free energy at 298.15 K (kcal/mol): -1518.745599993