Molecule SMILES: CC#CC(=O)N1CC1
Rotational constants A, B, C (GHz): 4.39813, 1.14881, 0.94261
Dipole moment mu (Debye): 3.7177
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1220.8836
Zero-point vibrational energy (Hartree): 0.117127
Internal energy at 0 K (Hartree): -362.633043
Internal energy at 298.15 K (Hartree): -362.624331
Enthalpy at 298.15 K (Hartree): -362.623387
Free energy at 298.15 K (Hartree): -362.668506
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1507.31426854
Atomization energy at 298.15 K (kcal/mol): -1515.179466346
Atomization enthalpy at 298.15 K (kcal/mol): -1523.477017853
Atomization free energy at 298.15 K (kcal/mol): -1409.188176174