Molecule SMILES: C1C=C(C(=O)CN1)C#N
Rotational constants A, B, C (GHz): 2.91791, 1.39918, 0.97464
Dipole moment mu (Debye): 5.7378
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1140.1988
Zero-point vibrational energy (Hartree): 0.114281
Internal energy at 0 K (Hartree): -416.840054
Internal energy at 298.15 K (Hartree): -416.832249
Enthalpy at 298.15 K (Hartree): -416.831304
Free energy at 298.15 K (Hartree): -416.872746
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1584.763311847
Atomization energy at 298.15 K (kcal/mol): -1593.1976603161
Atomization enthalpy at 298.15 K (kcal/mol): -1601.493956805
Atomization free energy at 298.15 K (kcal/mol): -1482.1486476041