Molecule SMILES: CNC(=O)c1cnc[nH]1
Rotational constants A, B, C (GHz): 4.53073, 1.02666, 0.85368
Dipole moment mu (Debye): 5.5655
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1307.8288
Zero-point vibrational energy (Hartree): 0.126474
Internal energy at 0 K (Hartree): -434.134261
Internal energy at 298.15 K (Hartree): -434.125797
Enthalpy at 298.15 K (Hartree): -434.124852
Free energy at 298.15 K (Hartree): -434.168237
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1620.434060952
Atomization energy at 298.15 K (kcal/mol): -1629.342806225
Atomization enthalpy at 298.15 K (kcal/mol): -1638.232098719
Atomization free energy at 298.15 K (kcal/mol): -1511.63153046