Molecule SMILES: N=CN1C(=N)CCC1=N
Rotational constants A, B, C (GHz): 2.34888, 1.76117, 1.02615
Dipole moment mu (Debye): 1.9968
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1120.4173
Zero-point vibrational energy (Hartree): 0.138513
Internal energy at 0 K (Hartree): -414.224739
Internal energy at 298.15 K (Hartree): -414.216667
Enthalpy at 298.15 K (Hartree): -414.215723
Free energy at 298.15 K (Hartree): -414.257792
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1664.938881759
Atomization energy at 298.15 K (kcal/mol): -1674.982163304
Atomization enthalpy at 298.15 K (kcal/mol): -1684.465079312
Atomization free energy at 298.15 K (kcal/mol): -1548.819596327