Molecule SMILES: C(C1CN1)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.72689, 1.11164, 1.07806
Dipole moment mu (Debye): 3.8378
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1166.0213
Zero-point vibrational energy (Hartree): 0.138862
Internal energy at 0 K (Hartree): -414.157855
Internal energy at 298.15 K (Hartree): -414.150157
Enthalpy at 298.15 K (Hartree): -414.149213
Free energy at 298.15 K (Hartree): -414.19113
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1622.968569803
Atomization energy at 298.15 K (kcal/mol): -1633.246539714
Atomization enthalpy at 298.15 K (kcal/mol): -1642.729455722
Atomization free energy at 298.15 K (kcal/mol): -1506.988591369