Molecule SMILES: C#CC(=O)C1OCCO1
Rotational constants A, B, C (GHz): 3.68161, 1.17033, 1.08854
Dipole moment mu (Debye): 1.5721
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1127.0378
Zero-point vibrational energy (Hartree): 0.111246
Internal energy at 0 K (Hartree): -457.726452
Internal energy at 298.15 K (Hartree): -457.71794
Enthalpy at 298.15 K (Hartree): -457.716995
Free energy at 298.15 K (Hartree): -457.760916
Heat capacity at 298.15 K (cal/mol K): 29.623
Atomization energy at 0 K (kcal/mol): -1537.6762915051
Atomization energy at 298.15 K (kcal/mol): -1545.666991111
Atomization enthalpy at 298.15 K (kcal/mol): -1553.9632876
Atomization free energy at 298.15 K (kcal/mol): -1436.277739704