Molecule SMILES: OC1C(C#C)C11CCO1
Rotational constants A, B, C (GHz): 2.72903, 1.29031, 1.12389
Dipole moment mu (Debye): 1.4157
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1140.7191
Zero-point vibrational energy (Hartree): 0.133254
Internal energy at 0 K (Hartree): -421.74749
Internal energy at 298.15 K (Hartree): -421.738435
Enthalpy at 298.15 K (Hartree): -421.737491
Free energy at 298.15 K (Hartree): -421.781514
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1687.2110586961
Atomization energy at 298.15 K (kcal/mol): -1696.638753912
Atomization enthalpy at 298.15 K (kcal/mol): -1706.12166992
Atomization free energy at 298.15 K (kcal/mol): -1572.4214648351