Molecule SMILES: CC(OC=O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.20709, 1.25782, 1.03508
Dipole moment mu (Debye): 4.0036
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1185.9268
Zero-point vibrational energy (Hartree): 0.096451
Internal energy at 0 K (Hartree): -436.666439
Internal energy at 298.15 K (Hartree): -436.656939
Enthalpy at 298.15 K (Hartree): -436.655995
Free energy at 298.15 K (Hartree): -436.700941
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1488.0892753071
Atomization energy at 298.15 K (kcal/mol): -1494.5714432771
Atomization enthalpy at 298.15 K (kcal/mol): -1502.27537127
Atomization free energy at 298.15 K (kcal/mol): -1393.347966487