Molecule SMILES: NC1=COC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.29481, 1.43225, 0.99949
Dipole moment mu (Debye): 2.7627
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1089.7857
Zero-point vibrational energy (Hartree): 0.10331
Internal energy at 0 K (Hartree): -470.066177
Internal energy at 298.15 K (Hartree): -470.058622
Enthalpy at 298.15 K (Hartree): -470.057678
Free energy at 298.15 K (Hartree): -470.098171
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1441.377505347
Atomization energy at 298.15 K (kcal/mol): -1449.078923304
Atomization enthalpy at 298.15 K (kcal/mol): -1456.782851297
Atomization free energy at 298.15 K (kcal/mol): -1344.446190117