Molecule SMILES: NC1=COC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.0752, 1.46678, 0.9961
Dipole moment mu (Debye): 6.3982
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1100.0693
Zero-point vibrational energy (Hartree): 0.102215
Internal energy at 0 K (Hartree): -470.036959
Internal energy at 298.15 K (Hartree): -470.029101
Enthalpy at 298.15 K (Hartree): -470.028156
Free energy at 298.15 K (Hartree): -470.069504
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1423.0429473851
Atomization energy at 298.15 K (kcal/mol): -1430.5542301151
Atomization enthalpy at 298.15 K (kcal/mol): -1438.2575305991
Atomization free energy at 298.15 K (kcal/mol): -1326.457389614