Molecule SMILES: CC1C(CN1C=O)C#N
Rotational constants A, B, C (GHz): 2.73304, 1.08286, 0.85618
Dipole moment mu (Debye): 3.8451
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1328.2133
Zero-point vibrational energy (Hartree): 0.135573
Internal energy at 0 K (Hartree): -418.034668
Internal energy at 298.15 K (Hartree): -418.025634
Enthalpy at 298.15 K (Hartree): -418.02469
Free energy at 298.15 K (Hartree): -418.069435
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1706.5427284591
Atomization energy at 298.15 K (kcal/mol): -1715.9829738551
Atomization enthalpy at 298.15 K (kcal/mol): -1725.4658898631
Atomization free energy at 298.15 K (kcal/mol): -1591.859183619