Molecule SMILES: CC#CC12OC1CC2O
Rotational constants A, B, C (GHz): 3.39877, 0.94396, 0.8439
Dipole moment mu (Debye): 2.1565
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1424.1242
Zero-point vibrational energy (Hartree): 0.133796
Internal energy at 0 K (Hartree): -421.762655
Internal energy at 298.15 K (Hartree): -421.753546
Enthalpy at 298.15 K (Hartree): -421.752602
Free energy at 298.15 K (Hartree): -421.798252
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1696.7272326811
Atomization energy at 298.15 K (kcal/mol): -1706.121042411
Atomization enthalpy at 298.15 K (kcal/mol): -1715.6039584191
Atomization free energy at 298.15 K (kcal/mol): -1582.924710477