Molecule SMILES: CC1C(=O)NC=C1C#C
Rotational constants A, B, C (GHz): 3.37475, 1.2377, 0.94864
Dipole moment mu (Debye): 2.5255
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1189.9004
Zero-point vibrational energy (Hartree): 0.123548
Internal energy at 0 K (Hartree): -400.773185
Internal energy at 298.15 K (Hartree): -400.764549
Enthalpy at 298.15 K (Hartree): -400.763605
Free energy at 298.15 K (Hartree): -400.806418
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1691.40658387
Atomization energy at 298.15 K (kcal/mol): -1700.208652613
Atomization enthalpy at 298.15 K (kcal/mol): -1709.098572616
Atomization free energy at 298.15 K (kcal/mol): -1582.754028029