Molecule SMILES: CC1OCCC1(C)C#C
Rotational constants A, B, C (GHz): 2.25419, 1.46729, 1.19636
Dipole moment mu (Debye): 0.846
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1162.5552
Zero-point vibrational energy (Hartree): 0.181128
Internal energy at 0 K (Hartree): -387.071272
Internal energy at 298.15 K (Hartree): -387.061597
Enthalpy at 298.15 K (Hartree): -387.060653
Free energy at 298.15 K (Hartree): -387.105569
Heat capacity at 298.15 K (cal/mol K): 36.599
Atomization energy at 0 K (kcal/mol): -2026.3777906691
Atomization energy at 298.15 K (kcal/mol): -2038.97126879
Atomization enthalpy at 298.15 K (kcal/mol): -2050.826168818
Atomization free energy at 298.15 K (kcal/mol): -1885.273606893