Molecule SMILES: C#CC1(CCC1)CCO
Rotational constants A, B, C (GHz): 2.05363, 1.20301, 0.88953
Dipole moment mu (Debye): 1.0448
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1387.2959
Zero-point vibrational energy (Hartree): 0.180762
Internal energy at 0 K (Hartree): -387.040698
Internal energy at 298.15 K (Hartree): -387.030711
Enthalpy at 298.15 K (Hartree): -387.029766
Free energy at 298.15 K (Hartree): -387.075706
Heat capacity at 298.15 K (cal/mol K): 37.134
Atomization energy at 0 K (kcal/mol): -2007.1923305031
Atomization energy at 298.15 K (kcal/mol): -2019.590025816
Atomization enthalpy at 298.15 K (kcal/mol): -2031.444298335
Atomization free energy at 298.15 K (kcal/mol): -1866.534305626