Molecule SMILES: N=C1C=NOC=NC1=N
Rotational constants A, B, C (GHz): 2.57087, 1.79316, 1.19029
Dipole moment mu (Debye): 2.1032
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 978.6359
Zero-point vibrational energy (Hartree): 0.08969
Internal energy at 0 K (Hartree): -448.868162
Internal energy at 298.15 K (Hartree): -448.860799
Enthalpy at 298.15 K (Hartree): -448.859855
Free energy at 298.15 K (Hartree): -448.900861
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1305.192992131
Atomization energy at 298.15 K (kcal/mol): -1312.126339072
Atomization enthalpy at 298.15 K (kcal/mol): -1319.23727106
Atomization free energy at 298.15 K (kcal/mol): -1215.337468385