Molecule SMILES: C#CCC1CC2OCC12
Rotational constants A, B, C (GHz): 4.10509, 0.97747, 0.91023
Dipole moment mu (Debye): 1.6578
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1316.4527
Zero-point vibrational energy (Hartree): 0.158788
Internal energy at 0 K (Hartree): -385.816962
Internal energy at 298.15 K (Hartree): -385.808519
Enthalpy at 298.15 K (Hartree): -385.807575
Free energy at 298.15 K (Hartree): -385.850849
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1867.1385967931
Atomization energy at 298.15 K (kcal/mol): -1878.7280605141
Atomization enthalpy at 298.15 K (kcal/mol): -1889.396968532
Atomization free energy at 298.15 K (kcal/mol): -1739.1480960991