Molecule SMILES: CC(O)C(C)(C#N)C#N
Rotational constants A, B, C (GHz): 1.84158, 1.47169, 1.29215
Dipole moment mu (Debye): 3.0295
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.304
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1117.8088
Zero-point vibrational energy (Hartree): 0.133399
Internal energy at 0 K (Hartree): -418.033015
Internal energy at 298.15 K (Hartree): -418.022991
Enthalpy at 298.15 K (Hartree): -418.022047
Free energy at 298.15 K (Hartree): -418.067561
Heat capacity at 298.15 K (cal/mol K): 35.933
Atomization energy at 0 K (kcal/mol): -1705.505456082
Atomization energy at 298.15 K (kcal/mol): -1714.3244675681
Atomization enthalpy at 298.15 K (kcal/mol): -1723.807383576
Atomization free energy at 298.15 K (kcal/mol): -1590.683231753