Molecule SMILES: OC1=C(NN=C1)OC=N
Rotational constants A, B, C (GHz): 3.28412, 1.45404, 1.00903
Dipole moment mu (Debye): 5.1454
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1080.0854
Zero-point vibrational energy (Hartree): 0.102609
Internal energy at 0 K (Hartree): -470.010311
Internal energy at 298.15 K (Hartree): -470.00273
Enthalpy at 298.15 K (Hartree): -470.001786
Free energy at 298.15 K (Hartree): -470.043994
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1406.321087553
Atomization energy at 298.15 K (kcal/mol): -1414.006190276
Atomization enthalpy at 298.15 K (kcal/mol): -1421.710118269
Atomization free energy at 298.15 K (kcal/mol): -1310.449635024