Molecule SMILES: CN1N=CC(=N)C=C1N
Rotational constants A, B, C (GHz): 3.18255, 1.41072, 0.98507
Dipole moment mu (Debye): 5.1317
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1165.3424
Zero-point vibrational energy (Hartree): 0.138119
Internal energy at 0 K (Hartree): -414.193695
Internal energy at 298.15 K (Hartree): -414.185386
Enthalpy at 298.15 K (Hartree): -414.184442
Free energy at 298.15 K (Hartree): -414.226394
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1645.458492363
Atomization energy at 298.15 K (kcal/mol): -1655.353054275
Atomization enthalpy at 298.15 K (kcal/mol): -1664.835970283
Atomization free energy at 298.15 K (kcal/mol): -1529.117068745