Molecule SMILES: CCN1N=NC=NC1=N
Rotational constants A, B, C (GHz): 2.90114, 1.5762, 1.10735
Dipole moment mu (Debye): 0.7804
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1076.4325
Zero-point vibrational energy (Hartree): 0.125839
Internal energy at 0 K (Hartree): -430.22815
Internal energy at 298.15 K (Hartree): -430.220262
Enthalpy at 298.15 K (Hartree): -430.219318
Free energy at 298.15 K (Hartree): -430.261046
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1518.475143614
Atomization energy at 298.15 K (kcal/mol): -1527.744706562
Atomization enthalpy at 298.15 K (kcal/mol): -1536.634626565
Atomization free energy at 298.15 K (kcal/mol): -1408.634713236