Molecule SMILES: OCC(=O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.76389, 1.09307, 0.91287
Dipole moment mu (Debye): 3.2197
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1303.1987
Zero-point vibrational energy (Hartree): 0.133224
Internal energy at 0 K (Hartree): -421.793574
Internal energy at 298.15 K (Hartree): -421.784306
Enthalpy at 298.15 K (Hartree): -421.783362
Free energy at 298.15 K (Hartree): -421.828224
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1716.129183452
Atomization energy at 298.15 K (kcal/mol): -1725.423219251
Atomization enthalpy at 298.15 K (kcal/mol): -1734.906135259
Atomization free energy at 298.15 K (kcal/mol): -1601.732410225