Molecule SMILES: CC(CO)NC(=O)C#C
Rotational constants A, B, C (GHz): 2.79198, 0.92736, 0.78517
Dipole moment mu (Debye): 4.2225
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1477.7654
Zero-point vibrational energy (Hartree): 0.144872
Internal energy at 0 K (Hartree): -439.076674
Internal energy at 298.15 K (Hartree): -439.066269
Enthalpy at 298.15 K (Hartree): -439.065324
Free energy at 298.15 K (Hartree): -439.113061
Heat capacity at 298.15 K (cal/mol K): 36.703
Atomization energy at 0 K (kcal/mol): -1744.8301900941
Atomization energy at 298.15 K (kcal/mol): -1754.298673395
Atomization enthalpy at 298.15 K (kcal/mol): -1764.373957899
Atomization free energy at 298.15 K (kcal/mol): -1624.5298121951