Molecule SMILES: CC(=O)COCC#C
Rotational constants A, B, C (GHz): 7.03931, 0.82615, 0.75016
Dipole moment mu (Debye): 3.7019
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1461.5721
Zero-point vibrational energy (Hartree): 0.125473
Internal energy at 0 K (Hartree): -383.70309
Internal energy at 298.15 K (Hartree): -383.69349
Enthalpy at 298.15 K (Hartree): -383.692546
Free energy at 298.15 K (Hartree): -383.738989
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1563.197710044
Atomization energy at 298.15 K (kcal/mol): -1571.394232602
Atomization enthalpy at 298.15 K (kcal/mol): -1580.284780114
Atomization free energy at 298.15 K (kcal/mol): -1458.711813963