Molecule SMILES: CC(=O)C1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.21759, 1.41324, 1.19475
Dipole moment mu (Debye): 3.3864
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1134.4644
Zero-point vibrational energy (Hartree): 0.13265
Internal energy at 0 K (Hartree): -421.798109
Internal energy at 298.15 K (Hartree): -421.788802
Enthalpy at 298.15 K (Hartree): -421.787858
Free energy at 298.15 K (Hartree): -421.832331
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -1718.9749367671
Atomization energy at 298.15 K (kcal/mol): -1728.2444997151
Atomization enthalpy at 298.15 K (kcal/mol): -1737.727415723
Atomization free energy at 298.15 K (kcal/mol): -1604.309589688