Molecule SMILES: CC1CCOC(C1)C#C
Rotational constants A, B, C (GHz): 2.38581, 1.32493, 1.08664
Dipole moment mu (Debye): 1.3606
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1230.0284
Zero-point vibrational energy (Hartree): 0.182762
Internal energy at 0 K (Hartree): -387.070954
Internal energy at 298.15 K (Hartree): -387.062025
Enthalpy at 298.15 K (Hartree): -387.06108
Free energy at 298.15 K (Hartree): -387.10418
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -2026.178242807
Atomization energy at 298.15 K (kcal/mol): -2039.2398426421
Atomization enthalpy at 298.15 K (kcal/mol): -2051.094115161
Atomization free energy at 298.15 K (kcal/mol): -1884.401996892