Molecule SMILES: C#CCC1(CC1)CCO
Rotational constants A, B, C (GHz): 1.79494, 1.21453, 0.83486
Dipole moment mu (Debye): 1.5322
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1445.8352
Zero-point vibrational energy (Hartree): 0.180066
Internal energy at 0 K (Hartree): -387.03779
Internal energy at 298.15 K (Hartree): -387.027488
Enthalpy at 298.15 K (Hartree): -387.026544
Free energy at 298.15 K (Hartree): -387.073666
Heat capacity at 298.15 K (cal/mol K): 37.909
Atomization energy at 0 K (kcal/mol): -2005.367534331
Atomization energy at 298.15 K (kcal/mol): -2017.5675643091
Atomization enthalpy at 298.15 K (kcal/mol): -2029.422464337
Atomization free energy at 298.15 K (kcal/mol): -1865.2541872661