Molecule SMILES: C1C2NC3=C(C=NN3)C12
Rotational constants A, B, C (GHz): 4.11133, 1.56309, 1.23561
Dipole moment mu (Debye): 3.1489
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 973.1515
Zero-point vibrational energy (Hartree): 0.129165
Internal energy at 0 K (Hartree): -396.918447
Internal energy at 298.15 K (Hartree): -396.912043
Enthalpy at 298.15 K (Hartree): -396.911099
Free energy at 298.15 K (Hartree): -396.948956
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1621.6846863891
Atomization energy at 298.15 K (kcal/mol): -1631.886727711
Atomization enthalpy at 298.15 K (kcal/mol): -1640.776647714
Atomization free energy at 298.15 K (kcal/mol): -1510.9626058661