Molecule SMILES: NC1=CN=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.19773, 1.46739, 1.00701
Dipole moment mu (Debye): 4.1852
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1089.8076
Zero-point vibrational energy (Hartree): 0.102005
Internal energy at 0 K (Hartree): -470.034083
Internal energy at 298.15 K (Hartree): -470.026365
Enthalpy at 298.15 K (Hartree): -470.02542
Free energy at 298.15 K (Hartree): -470.066229
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1421.238231501
Atomization energy at 298.15 K (kcal/mol): -1428.837365491
Atomization enthalpy at 298.15 K (kcal/mol): -1436.540665975
Atomization free energy at 298.15 K (kcal/mol): -1324.402297639