Molecule SMILES: CC(O)(CC(N)=O)C#C
Rotational constants A, B, C (GHz): 2.29241, 1.24015, 1.10313
Dipole moment mu (Debye): 4.7566
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1211.1405
Zero-point vibrational energy (Hartree): 0.144461
Internal energy at 0 K (Hartree): -439.091538
Internal energy at 298.15 K (Hartree): -439.081425
Enthalpy at 298.15 K (Hartree): -439.080481
Free energy at 298.15 K (Hartree): -439.126509
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -1754.1574838701
Atomization energy at 298.15 K (kcal/mol): -1763.8091997991
Atomization enthalpy at 298.15 K (kcal/mol): -1773.8851118121
Atomization free energy at 298.15 K (kcal/mol): -1632.968553227