Molecule SMILES: CC(C)(C)NC(=O)C#C
Rotational constants A, B, C (GHz): 3.01343, 0.98909, 0.89219
Dipole moment mu (Debye): 3.5794
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1402.5348
Zero-point vibrational energy (Hartree): 0.16727
Internal energy at 0 K (Hartree): -403.154797
Internal energy at 298.15 K (Hartree): -403.144187
Enthalpy at 298.15 K (Hartree): -403.143243
Free energy at 298.15 K (Hartree): -403.189998
Heat capacity at 298.15 K (cal/mol K): 39.304
Atomization energy at 0 K (kcal/mol): -1930.18630855
Atomization energy at 298.15 K (kcal/mol): -1941.303885503
Atomization enthalpy at 298.15 K (kcal/mol): -1952.565789526
Atomization free energy at 298.15 K (kcal/mol): -1796.026766877