Molecule SMILES: CC1CNC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.28599, 1.41719, 1.18588
Dipole moment mu (Debye): 2.2977
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1139.7866
Zero-point vibrational energy (Hartree): 0.14682
Internal energy at 0 K (Hartree): -401.929744
Internal energy at 298.15 K (Hartree): -401.920762
Enthalpy at 298.15 K (Hartree): -401.919817
Free energy at 298.15 K (Hartree): -401.963853
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1789.3061454871
Atomization energy at 298.15 K (kcal/mol): -1799.6682016041
Atomization enthalpy at 298.15 K (kcal/mol): -1809.743486108
Atomization free energy at 298.15 K (kcal/mol): -1667.832325758