Molecule SMILES: CC(C#C)N(C)C(C)=O
Rotational constants A, B, C (GHz): 2.56259, 1.08974, 0.98965
Dipole moment mu (Debye): 3.287
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1331.9667
Zero-point vibrational energy (Hartree): 0.167365
Internal energy at 0 K (Hartree): -403.146365
Internal energy at 298.15 K (Hartree): -403.135433
Enthalpy at 298.15 K (Hartree): -403.134488
Free energy at 298.15 K (Hartree): -403.183243
Heat capacity at 298.15 K (cal/mol K): 38.53
Atomization energy at 0 K (kcal/mol): -1924.895152662
Atomization energy at 298.15 K (kcal/mol): -1935.810671717
Atomization enthalpy at 298.15 K (kcal/mol): -1947.071948231
Atomization free energy at 298.15 K (kcal/mol): -1791.787943582