Molecule SMILES: C#CC1CCC11CCO1
Rotational constants A, B, C (GHz): 2.32949, 1.54699, 1.11366
Dipole moment mu (Debye): 1.4389
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1144.8659
Zero-point vibrational energy (Hartree): 0.158416
Internal energy at 0 K (Hartree): -385.831985
Internal energy at 298.15 K (Hartree): -385.823414
Enthalpy at 298.15 K (Hartree): -385.82247
Free energy at 298.15 K (Hartree): -385.865481
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1876.5656645
Atomization energy at 298.15 K (kcal/mol): -1888.0748070691
Atomization enthalpy at 298.15 K (kcal/mol): -1898.743715087
Atomization free energy at 298.15 K (kcal/mol): -1748.3298077871