Molecule SMILES: NC1=NOC(=N)N=C1N
Rotational constants A, B, C (GHz): 3.17839, 1.49936, 1.0273
Dipole moment mu (Debye): 6.2283
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1077.0857
Zero-point vibrational energy (Hartree): 0.102596
Internal energy at 0 K (Hartree): -466.174587
Internal energy at 298.15 K (Hartree): -466.166867
Enthalpy at 298.15 K (Hartree): -466.165923
Free energy at 298.15 K (Hartree): -466.206805
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1348.530646198
Atomization energy at 298.15 K (kcal/mol): -1356.127897661
Atomization enthalpy at 298.15 K (kcal/mol): -1363.831825654
Atomization free energy at 298.15 K (kcal/mol): -1251.379702818