Molecule SMILES: CC1OCC1(O)C#C
Rotational constants A, B, C (GHz): 3.17072, 1.65526, 1.50931
Dipole moment mu (Debye): 2.2391
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 918.939
Zero-point vibrational energy (Hartree): 0.127307
Internal energy at 0 K (Hartree): -383.682341
Internal energy at 298.15 K (Hartree): -383.673662
Enthalpy at 298.15 K (Hartree): -383.672718
Free energy at 298.15 K (Hartree): -383.715583
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1550.1775258031
Atomization energy at 298.15 K (kcal/mol): -1558.95198415
Atomization enthalpy at 298.15 K (kcal/mol): -1567.842531662
Atomization free energy at 298.15 K (kcal/mol): -1444.024338309