Molecule SMILES: OC1=NC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.09877, 2.02092, 1.02955
Dipole moment mu (Debye): 3.0468
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1033.5498
Zero-point vibrational energy (Hartree): 0.079543
Internal energy at 0 K (Hartree): -506.022715
Internal energy at 298.15 K (Hartree): -506.015689
Enthalpy at 298.15 K (Hartree): -506.014745
Free energy at 298.15 K (Hartree): -506.054672
Heat capacity at 298.15 K (cal/mol K): 26.063
Atomization energy at 0 K (kcal/mol): -1277.77147634
Atomization energy at 298.15 K (kcal/mol): -1284.027113561
Atomization enthalpy at 298.15 K (kcal/mol): -1290.545049544
Atomization free energy at 298.15 K (kcal/mol): -1193.931881377