Molecule SMILES: CCC(C#CC)C(N)=O
Rotational constants A, B, C (GHz): 1.86319, 1.14119, 0.73705
Dipole moment mu (Debye): 3.9029
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1566.8496
Zero-point vibrational energy (Hartree): 0.168284
Internal energy at 0 K (Hartree): -403.171942
Internal energy at 298.15 K (Hartree): -403.160672
Enthalpy at 298.15 K (Hartree): -403.159727
Free energy at 298.15 K (Hartree): -403.210231
Heat capacity at 298.15 K (cal/mol K): 38.735
Atomization energy at 0 K (kcal/mol): -1940.9449503551
Atomization energy at 298.15 K (kcal/mol): -1951.6483713681
Atomization enthalpy at 298.15 K (kcal/mol): -1962.909647882
Atomization free energy at 298.15 K (kcal/mol): -1808.7231564741