Molecule SMILES: C(C#CC(=O)CO)C#N
Rotational constants A, B, C (GHz): 5.84402, 0.56067, 0.51485
Dipole moment mu (Debye): 6.8308
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1977.0837
Zero-point vibrational energy (Hartree): 0.097645
Internal energy at 0 K (Hartree): -436.663632
Internal energy at 298.15 K (Hartree): -436.653708
Enthalpy at 298.15 K (Hartree): -436.652764
Free energy at 298.15 K (Hartree): -436.701685
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1486.3278575441
Atomization energy at 298.15 K (kcal/mol): -1492.543961698
Atomization enthalpy at 298.15 K (kcal/mol): -1500.247889691
Atomization free energy at 298.15 K (kcal/mol): -1393.814833183