Molecule SMILES: C1C2N1CC1=NNN=C21
Rotational constants A, B, C (GHz): 4.15954, 1.60386, 1.26442
Dipole moment mu (Debye): 0.8616
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 939.8352
Zero-point vibrational energy (Hartree): 0.117236
Internal energy at 0 K (Hartree): -412.956919
Internal energy at 298.15 K (Hartree): -412.950767
Enthalpy at 298.15 K (Hartree): -412.949823
Free energy at 298.15 K (Hartree): -412.987322
Heat capacity at 298.15 K (cal/mol K): 24.734
Atomization energy at 0 K (kcal/mol): -1497.222041293
Atomization energy at 298.15 K (kcal/mol): -1506.69303463
Atomization enthalpy at 298.15 K (kcal/mol): -1514.989958628
Atomization free energy at 298.15 K (kcal/mol): -1392.810818783