Molecule SMILES: OC(C=O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.23676, 2.14892, 1.45068
Dipole moment mu (Debye): 3.4629
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 863.0674
Zero-point vibrational energy (Hartree): 0.068331
Internal energy at 0 K (Hartree): -397.36156
Internal energy at 298.15 K (Hartree): -397.353479
Enthalpy at 298.15 K (Hartree): -397.352535
Free energy at 298.15 K (Hartree): -397.39415
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1200.9656297581
Atomization energy at 298.15 K (kcal/mol): -1205.671947258
Atomization enthalpy at 298.15 K (kcal/mol): -1211.597514745
Atomization free energy at 298.15 K (kcal/mol): -1127.522603907