Molecule SMILES: NC1=NC(OC=N)=CO1
Rotational constants A, B, C (GHz): 4.99433, 0.94141, 0.79303
Dipole moment mu (Debye): 4.5421
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1344.4444
Zero-point vibrational energy (Hartree): 0.10172
Internal energy at 0 K (Hartree): -470.029802
Internal energy at 298.15 K (Hartree): -470.021703
Enthalpy at 298.15 K (Hartree): -470.020759
Free energy at 298.15 K (Hartree): -470.063337
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1418.551865472
Atomization energy at 298.15 K (kcal/mol): -1425.911918533
Atomization enthalpy at 298.15 K (kcal/mol): -1433.615846526
Atomization free energy at 298.15 K (kcal/mol): -1322.587541611