Molecule SMILES: C1C=C(CNC1=O)C#N
Rotational constants A, B, C (GHz): 4.92166, 0.99293, 0.83464
Dipole moment mu (Debye): 0.8022
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1276.1693
Zero-point vibrational energy (Hartree): 0.114431
Internal energy at 0 K (Hartree): -416.871795
Internal energy at 298.15 K (Hartree): -416.863786
Enthalpy at 298.15 K (Hartree): -416.862842
Free energy at 298.15 K (Hartree): -416.905259
Heat capacity at 298.15 K (cal/mol K): 28.819
Atomization energy at 0 K (kcal/mol): -1604.6810750161
Atomization energy at 298.15 K (kcal/mol): -1612.987411649
Atomization enthalpy at 298.15 K (kcal/mol): -1621.284335647
Atomization free energy at 298.15 K (kcal/mol): -1502.5508477211