Molecule SMILES: CC(OC(=O)CN)C#C
Rotational constants A, B, C (GHz): 3.63464, 0.81284, 0.73347
Dipole moment mu (Debye): 1.4239
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1572.9621
Zero-point vibrational energy (Hartree): 0.144556
Internal energy at 0 K (Hartree): -439.077969
Internal energy at 298.15 K (Hartree): -439.067423
Enthalpy at 298.15 K (Hartree): -439.066479
Free energy at 298.15 K (Hartree): -439.115032
Heat capacity at 298.15 K (cal/mol K): 36.566
Atomization energy at 0 K (kcal/mol): -1745.6428142491
Atomization energy at 298.15 K (kcal/mol): -1755.0228187811
Atomization enthalpy at 298.15 K (kcal/mol): -1765.098730794
Atomization free energy at 298.15 K (kcal/mol): -1625.766632434