Molecule SMILES: C1C=C(NC(=O)O1)C#N
Rotational constants A, B, C (GHz): 3.34294, 1.25938, 0.93145
Dipole moment mu (Debye): 3.2791
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1144.0595
Zero-point vibrational energy (Hartree): 0.090688
Internal energy at 0 K (Hartree): -452.803191
Internal energy at 298.15 K (Hartree): -452.795657
Enthalpy at 298.15 K (Hartree): -452.794713
Free energy at 298.15 K (Hartree): -452.835743
Heat capacity at 298.15 K (cal/mol K): 27.196
Atomization energy at 0 K (kcal/mol): -1425.2982147311
Atomization energy at 298.15 K (kcal/mol): -1432.124885142
Atomization enthalpy at 298.15 K (kcal/mol): -1439.23581713
Atomization free energy at 298.15 K (kcal/mol): -1335.710637328