Molecule SMILES: CC(OC(=O)C#C)C#N
Rotational constants A, B, C (GHz): 3.0354, 0.98464, 0.87902
Dipole moment mu (Debye): 4.3652
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1326.3858
Zero-point vibrational energy (Hartree): 0.097704
Internal energy at 0 K (Hartree): -436.685343
Internal energy at 298.15 K (Hartree): -436.675988
Enthalpy at 298.15 K (Hartree): -436.675044
Free energy at 298.15 K (Hartree): -436.720771
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1499.9517054431
Atomization energy at 298.15 K (kcal/mol): -1506.5248622181
Atomization enthalpy at 298.15 K (kcal/mol): -1514.228790211
Atomization free energy at 298.15 K (kcal/mol): -1405.7914699571