Molecule SMILES: C(C1CN1)N1N=CN=N1
Rotational constants A, B, C (GHz): 3.86389, 1.22573, 1.14447
Dipole moment mu (Debye): 1.37
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1085.7216
Zero-point vibrational energy (Hartree): 0.127303
Internal energy at 0 K (Hartree): -430.199552
Internal energy at 298.15 K (Hartree): -430.192162
Enthalpy at 298.15 K (Hartree): -430.191218
Free energy at 298.15 K (Hartree): -430.232501
Heat capacity at 298.15 K (cal/mol K): 26.722
Atomization energy at 0 K (kcal/mol): -1500.529641232
Atomization energy at 298.15 K (kcal/mol): -1510.111703662
Atomization enthalpy at 298.15 K (kcal/mol): -1519.001623665
Atomization free energy at 298.15 K (kcal/mol): -1390.722468831