Molecule SMILES: OC1C2C(C#N)N2C1=O
Rotational constants A, B, C (GHz): 2.16733, 1.71392, 1.60552
Dipole moment mu (Debye): 4.2087
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 909.9304
Zero-point vibrational energy (Hartree): 0.088634
Internal energy at 0 K (Hartree): -452.716987
Internal energy at 298.15 K (Hartree): -452.709374
Enthalpy at 298.15 K (Hartree): -452.70843
Free energy at 298.15 K (Hartree): -452.749252
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1371.2044288951
Atomization energy at 298.15 K (kcal/mol): -1377.981526095
Atomization enthalpy at 298.15 K (kcal/mol): -1385.092458083
Atomization free energy at 298.15 K (kcal/mol): -1281.436756409