Molecule SMILES: CC1=NCC(=NC)N1
Rotational constants A, B, C (GHz): 4.47644, 1.45141, 1.11897
Dipole moment mu (Debye): 3.5297
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1066.2325
Zero-point vibrational energy (Hartree): 0.141937
Internal energy at 0 K (Hartree): -360.077
Internal energy at 298.15 K (Hartree): -360.068459
Enthalpy at 298.15 K (Hartree): -360.067515
Free energy at 298.15 K (Hartree): -360.110293
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1624.6835519
Atomization energy at 298.15 K (kcal/mol): -1634.432531724
Atomization enthalpy at 298.15 K (kcal/mol): -1643.916075241
Atomization free energy at 298.15 K (kcal/mol): -1511.464613066