Molecule SMILES: CCC#CC(=O)CO
Rotational constants A, B, C (GHz): 5.23273, 0.78901, 0.69447
Dipole moment mu (Debye): 4.8979
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1586.0233
Zero-point vibrational energy (Hartree): 0.12716
Internal energy at 0 K (Hartree): -383.721446
Internal energy at 298.15 K (Hartree): -383.711721
Enthalpy at 298.15 K (Hartree): -383.710777
Free energy at 298.15 K (Hartree): -383.758347
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1574.7162652481
Atomization energy at 298.15 K (kcal/mol): -1582.8343491811
Atomization enthalpy at 298.15 K (kcal/mol): -1591.724896693
Atomization free energy at 298.15 K (kcal/mol): -1470.8591331851