Molecule SMILES: CC(=O)C(O)(CO)C#C
Rotational constants A, B, C (GHz): 1.9418, 1.59464, 1.13878
Dipole moment mu (Debye): 1.8645
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1133.4686
Zero-point vibrational energy (Hartree): 0.131929
Internal energy at 0 K (Hartree): -458.93867
Internal energy at 298.15 K (Hartree): -458.928727
Enthalpy at 298.15 K (Hartree): -458.927783
Free energy at 298.15 K (Hartree): -458.973397
Heat capacity at 298.15 K (cal/mol K): 36.298
Atomization energy at 0 K (kcal/mol): -1670.5023765531
Atomization energy at 298.15 K (kcal/mol): -1679.372216268
Atomization enthalpy at 298.15 K (kcal/mol): -1688.855132276
Atomization free energy at 298.15 K (kcal/mol): -1555.897897847