Molecule SMILES: CNc1cnoc(=O)n1
Rotational constants A, B, C (GHz): 3.06743, 1.37009, 0.95269
Dipole moment mu (Debye): 7.8269
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1153.5838
Zero-point vibrational energy (Hartree): 0.100779
Internal energy at 0 K (Hartree): -470.014302
Internal energy at 298.15 K (Hartree): -470.006055
Enthalpy at 298.15 K (Hartree): -470.00511
Free energy at 298.15 K (Hartree): -470.048162
Heat capacity at 298.15 K (cal/mol K): 28.869
Atomization energy at 0 K (kcal/mol): -1408.825475972
Atomization energy at 298.15 K (kcal/mol): -1416.092657701
Atomization enthalpy at 298.15 K (kcal/mol): -1423.795958185
Atomization free energy at 298.15 K (kcal/mol): -1313.065092536