Molecule SMILES: CC(=O)CC(O)CC#C
Rotational constants A, B, C (GHz): 3.36483, 0.82234, 0.69879
Dipole moment mu (Debye): 3.3399
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1611.7717
Zero-point vibrational energy (Hartree): 0.154169
Internal energy at 0 K (Hartree): -423.012098
Internal energy at 298.15 K (Hartree): -423.001188
Enthalpy at 298.15 K (Hartree): -423.000244
Free energy at 298.15 K (Hartree): -423.049334
Heat capacity at 298.15 K (cal/mol K): 38.17
Atomization energy at 0 K (kcal/mol): -1852.912340254
Atomization energy at 298.15 K (kcal/mol): -1862.9531117631
Atomization enthalpy at 298.15 K (kcal/mol): -1873.622019781
Atomization free energy at 298.15 K (kcal/mol): -1726.767343529