Molecule SMILES: NC(=O)CC(O)CC#C
Rotational constants A, B, C (GHz): 4.49862, 0.75287, 0.67843
Dipole moment mu (Debye): 3.9721
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1602.5185
Zero-point vibrational energy (Hartree): 0.145374
Internal energy at 0 K (Hartree): -439.089989
Internal energy at 298.15 K (Hartree): -439.079917
Enthalpy at 298.15 K (Hartree): -439.078973
Free energy at 298.15 K (Hartree): -439.125831
Heat capacity at 298.15 K (cal/mol K): 36.641
Atomization energy at 0 K (kcal/mol): -1753.185472429
Atomization energy at 298.15 K (kcal/mol): -1762.8629162271
Atomization enthalpy at 298.15 K (kcal/mol): -1772.93882824
Atomization free energy at 298.15 K (kcal/mol): -1632.543102125