Molecule SMILES: OC1=NC(=N)C(O)=CN1
Rotational constants A, B, C (GHz): 3.3784, 1.42088, 1.00021
Dipole moment mu (Debye): 4.0015
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1083.8779
Zero-point vibrational energy (Hartree): 0.103708
Internal energy at 0 K (Hartree): -470.063883
Internal energy at 298.15 K (Hartree): -470.056607
Enthalpy at 298.15 K (Hartree): -470.055663
Free energy at 298.15 K (Hartree): -470.095414
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1439.937999701
Atomization energy at 298.15 K (kcal/mol): -1447.814492669
Atomization enthalpy at 298.15 K (kcal/mol): -1455.518420662
Atomization free energy at 298.15 K (kcal/mol): -1342.716147804