Molecule SMILES: O1N=CC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.9347, 2.01558, 1.33283
Dipole moment mu (Debye): 4.2995
Isotropic polarizability alpha (Bohr^3): 58.46
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.105
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 789.0451
Zero-point vibrational energy (Hartree): 0.048724
Internal energy at 0 K (Hartree): -429.492222
Internal energy at 298.15 K (Hartree): -429.486194
Enthalpy at 298.15 K (Hartree): -429.48525
Free energy at 298.15 K (Hartree): -429.522752
Heat capacity at 298.15 K (cal/mol K): 21.191
Atomization energy at 0 K (kcal/mol): -985.7488680281
Atomization energy at 298.15 K (kcal/mol): -989.965100999
Atomization enthalpy at 298.15 K (kcal/mol): -994.704676476
Atomization free energy at 298.15 K (kcal/mol): -923.767921571