Molecule SMILES: CN1N=CN=C(N)C1=N
Rotational constants A, B, C (GHz): 2.5684, 1.85571, 1.08653
Dipole moment mu (Debye): 2.2141
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1058.2125
Zero-point vibrational energy (Hartree): 0.126826
Internal energy at 0 K (Hartree): -430.266048
Internal energy at 298.15 K (Hartree): -430.258011
Enthalpy at 298.15 K (Hartree): -430.257067
Free energy at 298.15 K (Hartree): -430.298488
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1542.256479696
Atomization energy at 298.15 K (kcal/mol): -1551.432543803
Atomization enthalpy at 298.15 K (kcal/mol): -1560.322463806
Atomization free energy at 298.15 K (kcal/mol): -1432.129905214