Molecule SMILES: CCN1C=NC=NC1=N
Rotational constants A, B, C (GHz): 2.9258, 1.52649, 1.08655
Dipole moment mu (Debye): 2.6742
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1105.0373
Zero-point vibrational energy (Hartree): 0.139115
Internal energy at 0 K (Hartree): -414.235492
Internal energy at 298.15 K (Hartree): -414.22762
Enthalpy at 298.15 K (Hartree): -414.226676
Free energy at 298.15 K (Hartree): -414.268198
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1671.686486036
Atomization energy at 298.15 K (kcal/mol): -1681.855269381
Atomization enthalpy at 298.15 K (kcal/mol): -1691.338185389
Atomization free energy at 298.15 K (kcal/mol): -1555.349454981