Molecule SMILES: CNC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 3.61009, 1.27296, 1.12338
Dipole moment mu (Debye): 5.114
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1109.9088
Zero-point vibrational energy (Hartree): 0.13849
Internal energy at 0 K (Hartree): -414.131657
Internal energy at 298.15 K (Hartree): -414.12389
Enthalpy at 298.15 K (Hartree): -414.122946
Free energy at 298.15 K (Hartree): -414.16434
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1606.529089021
Atomization energy at 298.15 K (kcal/mol): -1616.763760811
Atomization enthalpy at 298.15 K (kcal/mol): -1626.246676819
Atomization free energy at 298.15 K (kcal/mol): -1490.177625259