Molecule SMILES: OCCC#CC(O)CO
Rotational constants A, B, C (GHz): 4.35662, 0.50759, 0.46935
Dipole moment mu (Debye): 2.7226
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 2262.8881
Zero-point vibrational energy (Hartree): 0.156673
Internal energy at 0 K (Hartree): -460.118633
Internal energy at 298.15 K (Hartree): -460.107692
Enthalpy at 298.15 K (Hartree): -460.106748
Free energy at 298.15 K (Hartree): -460.156743
Heat capacity at 298.15 K (cal/mol K): 37.663
Atomization energy at 0 K (kcal/mol): -1783.0881588061
Atomization energy at 298.15 K (kcal/mol): -1793.1088500271
Atomization enthalpy at 298.15 K (kcal/mol): -1803.777758045
Atomization free energy at 298.15 K (kcal/mol): -1657.2355812751