Molecule SMILES: CCC(CC)(C=O)C#N
Rotational constants A, B, C (GHz): 1.79773, 1.4733, 1.09333
Dipole moment mu (Debye): 2.2734
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1246.2973
Zero-point vibrational energy (Hartree): 0.167648
Internal energy at 0 K (Hartree): -403.181017
Internal energy at 298.15 K (Hartree): -403.170217
Enthalpy at 298.15 K (Hartree): -403.169272
Free energy at 298.15 K (Hartree): -403.217583
Heat capacity at 298.15 K (cal/mol K): 37.555
Atomization energy at 0 K (kcal/mol): -1946.6395945301
Atomization energy at 298.15 K (kcal/mol): -1957.6379447731
Atomization enthalpy at 298.15 K (kcal/mol): -1968.899221287
Atomization free energy at 298.15 K (kcal/mol): -1813.3366026421