Molecule SMILES: NC1=CC(=N)OC=C1O
Rotational constants A, B, C (GHz): 3.19927, 1.39054, 0.96975
Dipole moment mu (Debye): 5.0305
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1134.1876
Zero-point vibrational energy (Hartree): 0.113367
Internal energy at 0 K (Hartree): -453.97411
Internal energy at 298.15 K (Hartree): -453.966022
Enthalpy at 298.15 K (Hartree): -453.965078
Free energy at 298.15 K (Hartree): -454.006357
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1532.208805588
Atomization energy at 298.15 K (kcal/mol): -1540.464941501
Atomization enthalpy at 298.15 K (kcal/mol): -1548.761865499
Atomization free energy at 298.15 K (kcal/mol): -1429.058876168