Molecule SMILES: N=COC1=CNC(=O)N1
Rotational constants A, B, C (GHz): 6.31587, 0.85325, 0.76915
Dipole moment mu (Debye): 3.8494
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1381.3673
Zero-point vibrational energy (Hartree): 0.101399
Internal energy at 0 K (Hartree): -470.04774
Internal energy at 298.15 K (Hartree): -470.039484
Enthalpy at 298.15 K (Hartree): -470.03854
Free energy at 298.15 K (Hartree): -470.081392
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1429.808121914
Atomization energy at 298.15 K (kcal/mol): -1437.0696560621
Atomization enthalpy at 298.15 K (kcal/mol): -1444.773584055
Atomization free energy at 298.15 K (kcal/mol): -1333.917216606