Molecule SMILES: CC1=CNC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.21672, 1.43448, 0.99816
Dipole moment mu (Debye): 4.3447
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1124.9638
Zero-point vibrational energy (Hartree): 0.113542
Internal energy at 0 K (Hartree): -454.019088
Internal energy at 298.15 K (Hartree): -454.011054
Enthalpy at 298.15 K (Hartree): -454.01011
Free energy at 298.15 K (Hartree): -454.051924
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1560.43290539
Atomization energy at 298.15 K (kcal/mol): -1568.722926789
Atomization enthalpy at 298.15 K (kcal/mol): -1577.019850787
Atomization free energy at 298.15 K (kcal/mol): -1457.652578771