Molecule SMILES: CC(=O)C1CC1(C)C#N
Rotational constants A, B, C (GHz): 2.95276, 1.06907, 0.96463
Dipole moment mu (Debye): 2.546
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1286.2017
Zero-point vibrational energy (Hartree): 0.145444
Internal energy at 0 K (Hartree): -401.98176
Internal energy at 298.15 K (Hartree): -401.972162
Enthalpy at 298.15 K (Hartree): -401.971218
Free energy at 298.15 K (Hartree): -402.016376
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1821.9466536311
Atomization energy at 298.15 K (kcal/mol): -1831.9221642041
Atomization enthalpy at 298.15 K (kcal/mol): -1841.998076217
Atomization free energy at 298.15 K (kcal/mol): -1700.790980965