Molecule SMILES: C(C#CCO)C(=O)C#N
Rotational constants A, B, C (GHz): 6.77144, 0.54809, 0.52294
Dipole moment mu (Debye): 3.9622
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1973.0752
Zero-point vibrational energy (Hartree): 0.097316
Internal energy at 0 K (Hartree): -436.658587
Internal energy at 298.15 K (Hartree): -436.64855
Enthalpy at 298.15 K (Hartree): -436.647606
Free energy at 298.15 K (Hartree): -436.696241
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1483.1620746391
Atomization energy at 298.15 K (kcal/mol): -1489.307270276
Atomization enthalpy at 298.15 K (kcal/mol): -1497.011198269
Atomization free energy at 298.15 K (kcal/mol): -1390.3986741871