Molecule SMILES: CN=c1cnoc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.84009, 1.1848, 0.91052
Dipole moment mu (Debye): 4.488
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1203.2568
Zero-point vibrational energy (Hartree): 0.100916
Internal energy at 0 K (Hartree): -470.010123
Internal energy at 298.15 K (Hartree): -470.002145
Enthalpy at 298.15 K (Hartree): -470.001201
Free energy at 298.15 K (Hartree): -470.04334
Heat capacity at 298.15 K (cal/mol K): 28.46
Atomization energy at 0 K (kcal/mol): -1406.203115861
Atomization energy at 298.15 K (kcal/mol): -1413.639097511
Atomization enthalpy at 298.15 K (kcal/mol): -1421.343025504
Atomization free energy at 298.15 K (kcal/mol): -1310.039244138