Molecule SMILES: C(C1CN1)N1C=CN=N1
Rotational constants A, B, C (GHz): 5.45335, 0.94901, 0.83807
Dipole moment mu (Debye): 4.0738
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1332.4692
Zero-point vibrational energy (Hartree): 0.138612
Internal energy at 0 K (Hartree): -414.152377
Internal energy at 298.15 K (Hartree): -414.144687
Enthalpy at 298.15 K (Hartree): -414.143743
Free energy at 298.15 K (Hartree): -414.185919
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1619.531075501
Atomization energy at 298.15 K (kcal/mol): -1629.814065484
Atomization enthalpy at 298.15 K (kcal/mol): -1639.296981492
Atomization free energy at 298.15 K (kcal/mol): -1503.7186419701