Molecule SMILES: CC(=O)OC(C#C)C#N
Rotational constants A, B, C (GHz): 2.28157, 1.1434, 0.89715
Dipole moment mu (Debye): 3.6693
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.293
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1304.4299
Zero-point vibrational energy (Hartree): 0.096947
Internal energy at 0 K (Hartree): -436.684391
Internal energy at 298.15 K (Hartree): -436.674764
Enthalpy at 298.15 K (Hartree): -436.67382
Free energy at 298.15 K (Hartree): -436.720878
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1499.3543168751
Atomization energy at 298.15 K (kcal/mol): -1505.756791202
Atomization enthalpy at 298.15 K (kcal/mol): -1513.460719195
Atomization free energy at 298.15 K (kcal/mol): -1405.85861342