Molecule SMILES: CC(C=O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.26741, 1.1419, 0.79799
Dipole moment mu (Debye): 1.1531
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1410.3986
Zero-point vibrational energy (Hartree): 0.155099
Internal energy at 0 K (Hartree): -422.995452
Internal energy at 298.15 K (Hartree): -422.98478
Enthalpy at 298.15 K (Hartree): -422.983836
Free energy at 298.15 K (Hartree): -423.032039
Heat capacity at 298.15 K (cal/mol K): 37.512
Atomization energy at 0 K (kcal/mol): -1842.4668254401
Atomization energy at 298.15 K (kcal/mol): -1852.656944091
Atomization enthalpy at 298.15 K (kcal/mol): -1863.325852109
Atomization free energy at 298.15 K (kcal/mol): -1715.914575374