Molecule SMILES: CNc1nc(=O)nco1
Rotational constants A, B, C (GHz): 3.1482, 1.37408, 0.96258
Dipole moment mu (Debye): 7.3637
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1145.9291
Zero-point vibrational energy (Hartree): 0.101793
Internal energy at 0 K (Hartree): -470.061707
Internal energy at 298.15 K (Hartree): -470.053494
Enthalpy at 298.15 K (Hartree): -470.05255
Free energy at 298.15 K (Hartree): -470.096122
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1438.572540117
Atomization energy at 298.15 K (kcal/mol): -1445.861057152
Atomization enthalpy at 298.15 K (kcal/mol): -1453.564985145
Atomization free energy at 298.15 K (kcal/mol): -1343.160424176