Molecule SMILES: CC(C)(C#C)N(C)C=O
Rotational constants A, B, C (GHz): 2.33604, 1.18099, 1.08872
Dipole moment mu (Debye): 3.8603
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1255.2298
Zero-point vibrational energy (Hartree): 0.167773
Internal energy at 0 K (Hartree): -403.135217
Internal energy at 298.15 K (Hartree): -403.124779
Enthalpy at 298.15 K (Hartree): -403.123835
Free energy at 298.15 K (Hartree): -403.170491
Heat capacity at 298.15 K (cal/mol K): 38.472
Atomization energy at 0 K (kcal/mol): -1917.89968233
Atomization energy at 298.15 K (kcal/mol): -1929.125190831
Atomization enthalpy at 298.15 K (kcal/mol): -1940.387094854
Atomization free energy at 298.15 K (kcal/mol): -1783.785948814