Molecule SMILES: C1C(=NO)C(=O)NC=N1
Rotational constants A, B, C (GHz): 2.93359, 1.51836, 1.04964
Dipole moment mu (Debye): 1.023
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1062.5078
Zero-point vibrational energy (Hartree): 0.102279
Internal energy at 0 K (Hartree): -469.99749
Internal energy at 298.15 K (Hartree): -469.989874
Enthalpy at 298.15 K (Hartree): -469.98893
Free energy at 298.15 K (Hartree): -470.029976
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1398.275794664
Atomization energy at 298.15 K (kcal/mol): -1405.938934572
Atomization enthalpy at 298.15 K (kcal/mol): -1413.642862565
Atomization free energy at 298.15 K (kcal/mol): -1301.653213862