Molecule SMILES: C#CC1(COC1)CCO
Rotational constants A, B, C (GHz): 2.1365, 1.17892, 0.88155
Dipole moment mu (Debye): 2.2321
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1353.1829
Zero-point vibrational energy (Hartree): 0.156968
Internal energy at 0 K (Hartree): -422.95832
Internal energy at 298.15 K (Hartree): -422.948527
Enthalpy at 298.15 K (Hartree): -422.947583
Free energy at 298.15 K (Hartree): -422.9935
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -1819.1661612521
Atomization energy at 298.15 K (kcal/mol): -1829.907860314
Atomization enthalpy at 298.15 K (kcal/mol): -1840.576768332
Atomization free energy at 298.15 K (kcal/mol): -1691.731006023