Molecule SMILES: OC1C=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.08674, 1.43204, 1.00085
Dipole moment mu (Debye): 1.0926
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1107.9463
Zero-point vibrational energy (Hartree): 0.11436
Internal energy at 0 K (Hartree): -453.99773
Internal energy at 298.15 K (Hartree): -453.990151
Enthalpy at 298.15 K (Hartree): -453.989207
Free energy at 298.15 K (Hartree): -454.029988
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1547.030568168
Atomization energy at 298.15 K (kcal/mol): -1555.6061061621
Atomization enthalpy at 298.15 K (kcal/mol): -1563.9030301601
Atomization free energy at 298.15 K (kcal/mol): -1443.8875413471