Molecule SMILES: NC1=NC=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.22943, 1.4565, 1.00442
Dipole moment mu (Debye): 3.3121
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1090.3642
Zero-point vibrational energy (Hartree): 0.102051
Internal energy at 0 K (Hartree): -470.042082
Internal energy at 298.15 K (Hartree): -470.034298
Enthalpy at 298.15 K (Hartree): -470.033354
Free energy at 298.15 K (Hartree): -470.074155
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1426.257675992
Atomization energy at 298.15 K (kcal/mol): -1433.815394388
Atomization enthalpy at 298.15 K (kcal/mol): -1441.519322381
Atomization free energy at 298.15 K (kcal/mol): -1329.375933973