Molecule SMILES: CN1N=NOC(=N)C1=N
Rotational constants A, B, C (GHz): 2.55575, 1.88933, 1.09372
Dipole moment mu (Debye): 1.3021
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1023.2765
Zero-point vibrational energy (Hartree): 0.100576
Internal energy at 0 K (Hartree): -466.120911
Internal energy at 298.15 K (Hartree): -466.112894
Enthalpy at 298.15 K (Hartree): -466.11195
Free energy at 298.15 K (Hartree): -466.153929
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1314.848473114
Atomization energy at 298.15 K (kcal/mol): -1322.259354404
Atomization enthalpy at 298.15 K (kcal/mol): -1329.963282397
Atomization free energy at 298.15 K (kcal/mol): -1218.199536934