Molecule SMILES: CC1=NC(O)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.03917, 1.87001, 0.98139
Dipole moment mu (Debye): 3.9197
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1138.8792
Zero-point vibrational energy (Hartree): 0.112927
Internal energy at 0 K (Hartree): -454.004138
Internal energy at 298.15 K (Hartree): -453.996188
Enthalpy at 298.15 K (Hartree): -453.995244
Free energy at 298.15 K (Hartree): -454.036736
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1551.0516458401
Atomization energy at 298.15 K (kcal/mol): -1559.394377995
Atomization enthalpy at 298.15 K (kcal/mol): -1567.691301993
Atomization free energy at 298.15 K (kcal/mol): -1448.121972079