Molecule SMILES: C1C(=CNC(=O)O1)C#N
Rotational constants A, B, C (GHz): 5.32496, 1.02665, 0.87665
Dipole moment mu (Debye): 2.5621
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1200.9521
Zero-point vibrational energy (Hartree): 0.091333
Internal energy at 0 K (Hartree): -452.809992
Internal energy at 298.15 K (Hartree): -452.802523
Enthalpy at 298.15 K (Hartree): -452.801578
Free energy at 298.15 K (Hartree): -452.842502
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1429.5659034401
Atomization energy at 298.15 K (kcal/mol): -1436.4333619361
Atomization enthalpy at 298.15 K (kcal/mol): -1443.543666415
Atomization free energy at 298.15 K (kcal/mol): -1339.951970659