Molecule SMILES: OC1=CC(=N)C(O)=CN1
Rotational constants A, B, C (GHz): 3.20325, 1.34783, 0.95039
Dipole moment mu (Debye): 6.3314
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1147.2715
Zero-point vibrational energy (Hartree): 0.113805
Internal energy at 0 K (Hartree): -453.967619
Internal energy at 298.15 K (Hartree): -453.959665
Enthalpy at 298.15 K (Hartree): -453.958721
Free energy at 298.15 K (Hartree): -453.999718
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1528.1356446691
Atomization energy at 298.15 K (kcal/mol): -1536.475866788
Atomization enthalpy at 298.15 K (kcal/mol): -1544.7727907861
Atomization free energy at 298.15 K (kcal/mol): -1424.892843917