Molecule SMILES: CCC(C)C(=O)CC#N
Rotational constants A, B, C (GHz): 2.36238, 1.01782, 0.83884
Dipole moment mu (Debye): 2.1458
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1455.8298
Zero-point vibrational energy (Hartree): 0.168083
Internal energy at 0 K (Hartree): -403.189948
Internal energy at 298.15 K (Hartree): -403.179244
Enthalpy at 298.15 K (Hartree): -403.1783
Free energy at 298.15 K (Hartree): -403.227289
Heat capacity at 298.15 K (cal/mol K): 37.052
Atomization energy at 0 K (kcal/mol): -1952.2438774091
Atomization energy at 298.15 K (kcal/mol): -1963.3024685161
Atomization enthalpy at 298.15 K (kcal/mol): -1974.564372539
Atomization free energy at 298.15 K (kcal/mol): -1819.427204996