Molecule SMILES: C1C2NC3=NCCN1C23
Rotational constants A, B, C (GHz): 2.98867, 2.09745, 1.49134
Dipole moment mu (Debye): 2.2415
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 894.2256
Zero-point vibrational energy (Hartree): 0.151157
Internal energy at 0 K (Hartree): -398.062258
Internal energy at 298.15 K (Hartree): -398.055781
Enthalpy at 298.15 K (Hartree): -398.054837
Free energy at 298.15 K (Hartree): -398.092752
Heat capacity at 298.15 K (cal/mol K): 27.317
Atomization energy at 0 K (kcal/mol): -1711.584763274
Atomization energy at 298.15 K (kcal/mol): -1723.5181019271
Atomization enthalpy at 298.15 K (kcal/mol): -1733.59401394
Atomization free energy at 298.15 K (kcal/mol): -1587.482308344