Molecule SMILES: CC(O)(CC=O)C#C
Rotational constants A, B, C (GHz): 3.76021, 1.21569, 1.1488
Dipole moment mu (Debye): 2.9973
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1078.5293
Zero-point vibrational energy (Hartree): 0.125656
Internal energy at 0 K (Hartree): -383.71106
Internal energy at 298.15 K (Hartree): -383.701719
Enthalpy at 298.15 K (Hartree): -383.700775
Free energy at 298.15 K (Hartree): -383.745032
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1568.198956774
Atomization energy at 298.15 K (kcal/mol): -1576.558004163
Atomization enthalpy at 298.15 K (kcal/mol): -1585.448551675
Atomization free energy at 298.15 K (kcal/mol): -1462.50385085