Molecule SMILES: c1[nH]c(=NCC=O)on1
Rotational constants A, B, C (GHz): 7.38058, 0.73259, 0.66918
Dipole moment mu (Debye): 5.9776
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1541.272
Zero-point vibrational energy (Hartree): 0.099358
Internal energy at 0 K (Hartree): -469.99127
Internal energy at 298.15 K (Hartree): -469.982804
Enthalpy at 298.15 K (Hartree): -469.98186
Free energy at 298.15 K (Hartree): -470.027132
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1394.372688684
Atomization energy at 298.15 K (kcal/mol): -1401.502445942
Atomization enthalpy at 298.15 K (kcal/mol): -1409.206373935
Atomization free energy at 298.15 K (kcal/mol): -1299.868578266