Molecule SMILES: c1cnoc(=O)c1N
Rotational constants A, B, C (GHz): 3.54378, 2.36919, 1.41999
Dipole moment mu (Debye): 5.6659
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 789.2989
Zero-point vibrational energy (Hartree): 0.084482
Internal energy at 0 K (Hartree): -414.67437
Internal energy at 298.15 K (Hartree): -414.667554
Enthalpy at 298.15 K (Hartree): -414.66661
Free energy at 298.15 K (Hartree): -414.705481
Heat capacity at 298.15 K (cal/mol K): 24.967
Atomization energy at 0 K (kcal/mol): -1248.30992879
Atomization energy at 298.15 K (kcal/mol): -1254.69797041
Atomization enthalpy at 298.15 K (kcal/mol): -1261.216533902
Atomization free energy at 298.15 K (kcal/mol): -1166.945229323