Molecule SMILES: NC1=CC(O)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.07251, 1.78485, 0.95961
Dipole moment mu (Debye): 3.7936
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1145.4622
Zero-point vibrational energy (Hartree): 0.113512
Internal energy at 0 K (Hartree): -453.990054
Internal energy at 298.15 K (Hartree): -453.982155
Enthalpy at 298.15 K (Hartree): -453.981211
Free energy at 298.15 K (Hartree): -454.022172
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1542.213809084
Atomization energy at 298.15 K (kcal/mol): -1550.588544198
Atomization enthalpy at 298.15 K (kcal/mol): -1558.885468196
Atomization free energy at 298.15 K (kcal/mol): -1438.982931003