Molecule SMILES: C1C2NC2C2=C1C=NN2
Rotational constants A, B, C (GHz): 4.0183, 1.55117, 1.21651
Dipole moment mu (Debye): 3.5188
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 982.7377
Zero-point vibrational energy (Hartree): 0.129493
Internal energy at 0 K (Hartree): -396.919708
Internal energy at 298.15 K (Hartree): -396.913409
Enthalpy at 298.15 K (Hartree): -396.912465
Free energy at 298.15 K (Hartree): -396.950245
Heat capacity at 298.15 K (cal/mol K): 25.755
Atomization energy at 0 K (kcal/mol): -1622.4759752381
Atomization energy at 298.15 K (kcal/mol): -1632.7439050051
Atomization enthalpy at 298.15 K (kcal/mol): -1641.633825008
Atomization free energy at 298.15 K (kcal/mol): -1511.771464967