Molecule SMILES: OC1=NC(=N)N=CN1
Rotational constants A, B, C (GHz): 4.08165, 2.04001, 1.36019
Dipole moment mu (Debye): 5.8833
Isotropic polarizability alpha (Bohr^3): 60.14
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 817.2759
Zero-point vibrational energy (Hartree): 0.086972
Internal energy at 0 K (Hartree): -410.886702
Internal energy at 298.15 K (Hartree): -410.880366
Enthalpy at 298.15 K (Hartree): -410.879422
Free energy at 298.15 K (Hartree): -410.917473
Heat capacity at 298.15 K (cal/mol K): 23.663
Atomization energy at 0 K (kcal/mol): -1220.675059939
Atomization energy at 298.15 K (kcal/mol): -1227.36367837
Atomization enthalpy at 298.15 K (kcal/mol): -1233.882241862
Atomization free energy at 298.15 K (kcal/mol): -1138.736817246