Molecule SMILES: CC#CC(CO)OC=O
Rotational constants A, B, C (GHz): 1.69016, 1.10842, 0.74305
Dipole moment mu (Debye): 3.554
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1542.1793
Zero-point vibrational energy (Hartree): 0.132186
Internal energy at 0 K (Hartree): -458.95089
Internal energy at 298.15 K (Hartree): -458.940201
Enthalpy at 298.15 K (Hartree): -458.939257
Free energy at 298.15 K (Hartree): -458.991396
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1678.1705365331
Atomization energy at 298.15 K (kcal/mol): -1686.5722545341
Atomization enthalpy at 298.15 K (kcal/mol): -1696.0551705421
Atomization free energy at 298.15 K (kcal/mol): -1567.1924323381