Molecule SMILES: C#CC1OC11CCC1
Rotational constants A, B, C (GHz): 4.30109, 1.47575, 1.2748
Dipole moment mu (Debye): 1.8448
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 978.183
Zero-point vibrational energy (Hartree): 0.128954
Internal energy at 0 K (Hartree): -346.538079
Internal energy at 298.15 K (Hartree): -346.53049
Enthalpy at 298.15 K (Hartree): -346.529546
Free energy at 298.15 K (Hartree): -346.570003
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1596.327675208
Atomization energy at 298.15 K (kcal/mol): -1605.786745874
Atomization enthalpy at 298.15 K (kcal/mol): -1614.677293386
Atomization free energy at 298.15 K (kcal/mol): -1489.603454524