Molecule SMILES: C#CCC(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.46683, 1.25054, 1.01937
Dipole moment mu (Debye): 0.769
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1174.7764
Zero-point vibrational energy (Hartree): 0.107208
Internal energy at 0 K (Hartree): -457.737267
Internal energy at 298.15 K (Hartree): -457.727607
Enthalpy at 298.15 K (Hartree): -457.726662
Free energy at 298.15 K (Hartree): -457.772228
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1544.4628013401
Atomization energy at 298.15 K (kcal/mol): -1551.7331206141
Atomization enthalpy at 298.15 K (kcal/mol): -1560.029417103
Atomization free energy at 298.15 K (kcal/mol): -1443.376121512