Molecule SMILES: CNC(=O)c1cnon1
Rotational constants A, B, C (GHz): 4.62132, 1.03263, 0.84856
Dipole moment mu (Debye): 2.6314
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1276.1642
Zero-point vibrational energy (Hartree): 0.101152
Internal energy at 0 K (Hartree): -469.994864
Internal energy at 298.15 K (Hartree): -469.986675
Enthalpy at 298.15 K (Hartree): -469.985731
Free energy at 298.15 K (Hartree): -470.028793
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1396.62795603
Atomization energy at 298.15 K (kcal/mol): -1403.931533281
Atomization enthalpy at 298.15 K (kcal/mol): -1411.635461274
Atomization free energy at 298.15 K (kcal/mol): -1300.910870715