Molecule SMILES: CC1C(C)N1C(=O)C#N
Rotational constants A, B, C (GHz): 2.44638, 1.40921, 1.04465
Dipole moment mu (Debye): 5.2023
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1166.5631
Zero-point vibrational energy (Hartree): 0.134106
Internal energy at 0 K (Hartree): -418.018792
Internal energy at 298.15 K (Hartree): -418.009285
Enthalpy at 298.15 K (Hartree): -418.008341
Free energy at 298.15 K (Hartree): -418.053378
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1696.5803955751
Atomization energy at 298.15 K (kcal/mol): -1705.723829214
Atomization enthalpy at 298.15 K (kcal/mol): -1715.206745222
Atomization free energy at 298.15 K (kcal/mol): -1581.783271606