Molecule SMILES: N=CN1C=NCCN=C1
Rotational constants A, B, C (GHz): 3.43177, 1.30027, 0.97527
Dipole moment mu (Debye): 2.3219
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1178.9134
Zero-point vibrational energy (Hartree): 0.138948
Internal energy at 0 K (Hartree): -414.195528
Internal energy at 298.15 K (Hartree): -414.187688
Enthalpy at 298.15 K (Hartree): -414.186743
Free energy at 298.15 K (Hartree): -414.228498
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1646.60871636
Atomization energy at 298.15 K (kcal/mol): -1656.797579993
Atomization enthalpy at 298.15 K (kcal/mol): -1666.279868492
Atomization free energy at 298.15 K (kcal/mol): -1530.437347681