Molecule SMILES: C(C1CN1)N1C=CC=N1
Rotational constants A, B, C (GHz): 5.26557, 0.96216, 0.84228
Dipole moment mu (Debye): 1.7394
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1347.0473
Zero-point vibrational energy (Hartree): 0.150835
Internal energy at 0 K (Hartree): -398.115728
Internal energy at 298.15 K (Hartree): -398.107949
Enthalpy at 298.15 K (Hartree): -398.107005
Free energy at 298.15 K (Hartree): -398.149058
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1745.137669504
Atomization energy at 298.15 K (kcal/mol): -1756.2539914391
Atomization enthalpy at 298.15 K (kcal/mol): -1766.329903452
Atomization free energy at 298.15 K (kcal/mol): -1622.8148300981