Molecule SMILES: CC(C)(O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.09989, 1.59785, 1.22953
Dipole moment mu (Debye): 5.0462
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1105.4321
Zero-point vibrational energy (Hartree): 0.157137
Internal energy at 0 K (Hartree): -419.199179
Internal energy at 298.15 K (Hartree): -419.189341
Enthalpy at 298.15 K (Hartree): -419.188397
Free energy at 298.15 K (Hartree): -419.233221
Heat capacity at 298.15 K (cal/mol K): 36.763
Atomization energy at 0 K (kcal/mol): -1809.4322416441
Atomization energy at 298.15 K (kcal/mol): -1820.145075292
Atomization enthalpy at 298.15 K (kcal/mol): -1830.81398331
Atomization free energy at 298.15 K (kcal/mol): -1680.9227910071