Molecule SMILES: CC1(OCC1=O)C#C
Rotational constants A, B, C (GHz): 2.80732, 1.81385, 1.69848
Dipole moment mu (Debye): 0.7916
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 857.5205
Zero-point vibrational energy (Hartree): 0.103561
Internal energy at 0 K (Hartree): -382.499376
Internal energy at 298.15 K (Hartree): -382.491272
Enthalpy at 298.15 K (Hartree): -382.490328
Free energy at 298.15 K (Hartree): -382.531854
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1435.707961532
Atomization energy at 298.15 K (kcal/mol): -1443.066132066
Atomization enthalpy at 298.15 K (kcal/mol): -1450.770687568
Atomization free energy at 298.15 K (kcal/mol): -1342.446318934