Molecule SMILES: C#CC1OC1C1CCC1
Rotational constants A, B, C (GHz): 3.06695, 1.03242, 0.87301
Dipole moment mu (Debye): 1.7952
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1370.3698
Zero-point vibrational energy (Hartree): 0.158016
Internal energy at 0 K (Hartree): -385.820876
Internal energy at 298.15 K (Hartree): -385.812081
Enthalpy at 298.15 K (Hartree): -385.811137
Free energy at 298.15 K (Hartree): -385.855068
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1869.594667019
Atomization energy at 298.15 K (kcal/mol): -1880.963247572
Atomization enthalpy at 298.15 K (kcal/mol): -1891.63215559
Atomization free energy at 298.15 K (kcal/mol): -1741.79555657