Molecule SMILES: CN=C1OC(O)=CC=N1
Rotational constants A, B, C (GHz): 3.70896, 1.22617, 0.92679
Dipole moment mu (Debye): 2.4641
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1206.095
Zero-point vibrational energy (Hartree): 0.112628
Internal energy at 0 K (Hartree): -453.978756
Internal energy at 298.15 K (Hartree): -453.970653
Enthalpy at 298.15 K (Hartree): -453.969708
Free energy at 298.15 K (Hartree): -454.01195
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1535.124212402
Atomization energy at 298.15 K (kcal/mol): -1543.37093568
Atomization enthalpy at 298.15 K (kcal/mol): -1551.667232169
Atomization free energy at 298.15 K (kcal/mol): -1432.568534005