Molecule SMILES: C(C#CC=O)OC=O
Rotational constants A, B, C (GHz): 7.02195, 0.70275, 0.65582
Dipole moment mu (Debye): 1.9353
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1555.4578
Zero-point vibrational energy (Hartree): 0.080675
Internal energy at 0 K (Hartree): -418.461972
Internal energy at 298.15 K (Hartree): -418.453429
Enthalpy at 298.15 K (Hartree): -418.452485
Free energy at 298.15 K (Hartree): -418.497422
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1275.9033820471
Atomization energy at 298.15 K (kcal/mol): -1281.208343133
Atomization enthalpy at 298.15 K (kcal/mol): -1287.726906625
Atomization free energy at 298.15 K (kcal/mol): -1197.621634297