Molecule SMILES: CC(CC=O)C#C
Rotational constants A, B, C (GHz): 6.23412, 1.3572, 1.18722
Dipole moment mu (Debye): 2.1768
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 965.4502
Zero-point vibrational energy (Hartree): 0.121699
Internal energy at 0 K (Hartree): -308.496384
Internal energy at 298.15 K (Hartree): -308.488145
Enthalpy at 298.15 K (Hartree): -308.4872
Free energy at 298.15 K (Hartree): -308.529306
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1474.011738401
Atomization energy at 298.15 K (kcal/mol): -1482.173747964
Atomization enthalpy at 298.15 K (kcal/mol): -1490.471299471
Atomization free energy at 298.15 K (kcal/mol): -1377.0408901041