Molecule SMILES: CCC(=O)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.60398, 1.10906, 0.96494
Dipole moment mu (Debye): 5.709
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1338.2923
Zero-point vibrational energy (Hartree): 0.167412
Internal energy at 0 K (Hartree): -403.190292
Internal energy at 298.15 K (Hartree): -403.179567
Enthalpy at 298.15 K (Hartree): -403.178623
Free energy at 298.15 K (Hartree): -403.226295
Heat capacity at 298.15 K (cal/mol K): 38.187
Atomization energy at 0 K (kcal/mol): -1952.4597405051
Atomization energy at 298.15 K (kcal/mol): -1963.5051539231
Atomization enthalpy at 298.15 K (kcal/mol): -1974.767057946
Atomization free energy at 298.15 K (kcal/mol): -1818.80346105