Molecule SMILES: C1CC(=O)C(=C1N)C#N
Rotational constants A, B, C (GHz): 2.10889, 1.77961, 0.97677
Dipole moment mu (Debye): 8.1891
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1133.5721
Zero-point vibrational energy (Hartree): 0.113796
Internal energy at 0 K (Hartree): -416.883047
Internal energy at 298.15 K (Hartree): -416.874637
Enthalpy at 298.15 K (Hartree): -416.873693
Free energy at 298.15 K (Hartree): -416.916394
Heat capacity at 298.15 K (cal/mol K): 30.48
Atomization energy at 0 K (kcal/mol): -1611.741806284
Atomization energy at 298.15 K (kcal/mol): -1619.796511808
Atomization enthalpy at 298.15 K (kcal/mol): -1628.093435806
Atomization free energy at 298.15 K (kcal/mol): -1509.538160436