Molecule SMILES: CC1CN(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.38205, 1.01901, 0.83001
Dipole moment mu (Debye): 5.8142
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1366.0904
Zero-point vibrational energy (Hartree): 0.135508
Internal energy at 0 K (Hartree): -418.031655
Internal energy at 298.15 K (Hartree): -418.022463
Enthalpy at 298.15 K (Hartree): -418.021519
Free energy at 298.15 K (Hartree): -418.066988
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1704.652043842
Atomization energy at 298.15 K (kcal/mol): -1713.9931428161
Atomization enthalpy at 298.15 K (kcal/mol): -1723.476058824
Atomization free energy at 298.15 K (kcal/mol): -1590.323669096