Molecule SMILES: CNC(C#C)C(=O)OC
Rotational constants A, B, C (GHz): 2.60685, 1.07072, 0.87092
Dipole moment mu (Debye): 1.4439
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1396.9856
Zero-point vibrational energy (Hartree): 0.14462
Internal energy at 0 K (Hartree): -439.063278
Internal energy at 298.15 K (Hartree): -439.052733
Enthalpy at 298.15 K (Hartree): -439.051789
Free energy at 298.15 K (Hartree): -439.099703
Heat capacity at 298.15 K (cal/mol K): 36.182
Atomization energy at 0 K (kcal/mol): -1736.4240795301
Atomization energy at 298.15 K (kcal/mol): -1745.804711571
Atomization enthalpy at 298.15 K (kcal/mol): -1755.880623584
Atomization free energy at 298.15 K (kcal/mol): -1616.147546973