Molecule SMILES: CC(C#N)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.60236, 1.25982, 1.05231
Dipole moment mu (Debye): 1.3115
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.3155
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1172.2577
Zero-point vibrational energy (Hartree): 0.133152
Internal energy at 0 K (Hartree): -418.035524
Internal energy at 298.15 K (Hartree): -418.025481
Enthalpy at 298.15 K (Hartree): -418.024537
Free energy at 298.15 K (Hartree): -418.070204
Heat capacity at 298.15 K (cal/mol K): 35.996
Atomization energy at 0 K (kcal/mol): -1707.0798761631
Atomization energy at 298.15 K (kcal/mol): -1715.8869649781
Atomization enthalpy at 298.15 K (kcal/mol): -1725.369880986
Atomization free energy at 298.15 K (kcal/mol): -1592.34173804