Molecule SMILES: CCOC(=O)C(N)C#C
Rotational constants A, B, C (GHz): 2.51867, 1.04054, 0.79041
Dipole moment mu (Debye): 2.1797
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1469.615
Zero-point vibrational energy (Hartree): 0.144454
Internal energy at 0 K (Hartree): -439.075457
Internal energy at 298.15 K (Hartree): -439.064749
Enthalpy at 298.15 K (Hartree): -439.063805
Free energy at 298.15 K (Hartree): -439.114377
Heat capacity at 298.15 K (cal/mol K): 36.622
Atomization energy at 0 K (kcal/mol): -1744.066511641
Atomization energy at 298.15 K (kcal/mol): -1753.344859715
Atomization enthalpy at 298.15 K (kcal/mol): -1763.420771728
Atomization free energy at 298.15 K (kcal/mol): -1625.355614039