Molecule SMILES: O=CC(OCC#N)C#C
Rotational constants A, B, C (GHz): 2.31058, 1.06266, 0.86954
Dipole moment mu (Debye): 4.2693
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1320.0203
Zero-point vibrational energy (Hartree): 0.096774
Internal energy at 0 K (Hartree): -436.642045
Internal energy at 298.15 K (Hartree): -436.632483
Enthalpy at 298.15 K (Hartree): -436.631539
Free energy at 298.15 K (Hartree): -436.678139
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1472.7818207611
Atomization energy at 298.15 K (kcal/mol): -1479.225083173
Atomization enthalpy at 298.15 K (kcal/mol): -1486.929011166
Atomization free energy at 298.15 K (kcal/mol): -1379.039506269