Molecule SMILES: C#CC1=CCNCC1=O
Rotational constants A, B, C (GHz): 2.93333, 1.38635, 0.97044
Dipole moment mu (Debye): 3.1044
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1167.6172
Zero-point vibrational energy (Hartree): 0.124593
Internal energy at 0 K (Hartree): -400.735559
Internal energy at 298.15 K (Hartree): -400.727387
Enthalpy at 298.15 K (Hartree): -400.726443
Free energy at 298.15 K (Hartree): -400.768458
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1667.795930236
Atomization energy at 298.15 K (kcal/mol): -1676.889163155
Atomization enthalpy at 298.15 K (kcal/mol): -1685.779083158
Atomization free energy at 298.15 K (kcal/mol): -1558.933786389