Molecule SMILES: C#CC1OCCC11CC1
Rotational constants A, B, C (GHz): 2.11761, 1.76006, 1.16955
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1107.7771
Zero-point vibrational energy (Hartree): 0.159052
Internal energy at 0 K (Hartree): -385.841685
Internal energy at 298.15 K (Hartree): -385.833234
Enthalpy at 298.15 K (Hartree): -385.83229
Free energy at 298.15 K (Hartree): -385.875736
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1882.6525018
Atomization energy at 298.15 K (kcal/mol): -1894.236945449
Atomization enthalpy at 298.15 K (kcal/mol): -1904.905853467
Atomization free energy at 298.15 K (kcal/mol): -1754.764912582