Molecule SMILES: OC1=CNC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.11528, 1.45788, 0.99312
Dipole moment mu (Debye): 2.2
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1412
Electronic spatial extent r2 (Bohr^2): 1093.1052
Zero-point vibrational energy (Hartree): 0.102974
Internal energy at 0 K (Hartree): -470.048735
Internal energy at 298.15 K (Hartree): -470.041201
Enthalpy at 298.15 K (Hartree): -470.040256
Free energy at 298.15 K (Hartree): -470.080552
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1430.4324933691
Atomization energy at 298.15 K (kcal/mol): -1438.147089015
Atomization enthalpy at 298.15 K (kcal/mol): -1445.850389499
Atomization free energy at 298.15 K (kcal/mol): -1333.390109046