Molecule SMILES: CC(C)C(NC=O)C#N
Rotational constants A, B, C (GHz): 1.86869, 1.35185, 0.89489
Dipole moment mu (Debye): 3.6682
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1335.5573
Zero-point vibrational energy (Hartree): 0.157634
Internal energy at 0 K (Hartree): -419.253369
Internal energy at 298.15 K (Hartree): -419.243083
Enthalpy at 298.15 K (Hartree): -419.242139
Free energy at 298.15 K (Hartree): -419.289465
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -1843.4369543541
Atomization energy at 298.15 K (kcal/mol): -1853.8686639701
Atomization enthalpy at 298.15 K (kcal/mol): -1864.5375719881
Atomization free energy at 298.15 K (kcal/mol): -1716.216407203