Molecule SMILES: CC1=CC(=N)NC(O)=N1
Rotational constants A, B, C (GHz): 1.9969, 1.8467, 0.96514
Dipole moment mu (Debye): 3.0405
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1169.6995
Zero-point vibrational energy (Hartree): 0.126264
Internal energy at 0 K (Hartree): -434.135121
Internal energy at 298.15 K (Hartree): -434.127188
Enthalpy at 298.15 K (Hartree): -434.126244
Free energy at 298.15 K (Hartree): -434.167483
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1620.9737186921
Atomization energy at 298.15 K (kcal/mol): -1630.215671244
Atomization enthalpy at 298.15 K (kcal/mol): -1639.105591247
Atomization free energy at 298.15 K (kcal/mol): -1511.1583886741