Molecule SMILES: C(C1CN1)N1N=CC=N1
Rotational constants A, B, C (GHz): 4.74674, 1.03133, 0.94154
Dipole moment mu (Debye): 1.4206
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1251.6785
Zero-point vibrational energy (Hartree): 0.139212
Internal energy at 0 K (Hartree): -414.160849
Internal energy at 298.15 K (Hartree): -414.153189
Enthalpy at 298.15 K (Hartree): -414.152244
Free energy at 298.15 K (Hartree): -414.194554
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1624.847331749
Atomization energy at 298.15 K (kcal/mol): -1635.149147002
Atomization enthalpy at 298.15 K (kcal/mol): -1644.631435501
Atomization free energy at 298.15 K (kcal/mol): -1509.137182185