Molecule SMILES: C#CC1(CCO1)C1CC1
Rotational constants A, B, C (GHz): 2.16435, 1.65466, 1.154
Dipole moment mu (Debye): 1.6259
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1131.63
Zero-point vibrational energy (Hartree): 0.157723
Internal energy at 0 K (Hartree): -385.820425
Internal energy at 298.15 K (Hartree): -385.811523
Enthalpy at 298.15 K (Hartree): -385.810579
Free energy at 298.15 K (Hartree): -385.854408
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1869.31166046
Atomization energy at 298.15 K (kcal/mol): -1880.6130975501
Atomization enthalpy at 298.15 K (kcal/mol): -1891.282005568
Atomization free energy at 298.15 K (kcal/mol): -1741.38140063