Molecule SMILES: NC(=O)C1=NOC(=N)O1
Rotational constants A, B, C (GHz): 4.50606, 1.14545, 0.91329
Dipole moment mu (Debye): 4.161
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1158.7794
Zero-point vibrational energy (Hartree): 0.077076
Internal energy at 0 K (Hartree): -505.954305
Internal energy at 298.15 K (Hartree): -505.94652
Enthalpy at 298.15 K (Hartree): -505.945576
Free energy at 298.15 K (Hartree): -505.987404
Heat capacity at 298.15 K (cal/mol K): 27.753
Atomization energy at 0 K (kcal/mol): -1234.84358565
Atomization energy at 298.15 K (kcal/mol): -1240.62294354
Atomization enthalpy at 298.15 K (kcal/mol): -1247.140879523
Atomization free energy at 298.15 K (kcal/mol): -1151.7206059651