Molecule SMILES: C#CCC1CC11COC1
Rotational constants A, B, C (GHz): 5.01802, 0.79984, 0.76001
Dipole moment mu (Debye): 1.236
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1506.8326
Zero-point vibrational energy (Hartree): 0.157545
Internal energy at 0 K (Hartree): -385.813711
Internal energy at 298.15 K (Hartree): -385.804661
Enthalpy at 298.15 K (Hartree): -385.803717
Free energy at 298.15 K (Hartree): -385.8482
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1865.0985650341
Atomization energy at 298.15 K (kcal/mol): -1876.3071307921
Atomization enthalpy at 298.15 K (kcal/mol): -1886.97603881
Atomization free energy at 298.15 K (kcal/mol): -1737.4858247581