Molecule SMILES: C1CC1CCC#CCO
Rotational constants A, B, C (GHz): 6.5774, 0.4524, 0.4443
Dipole moment mu (Debye): 1.1713
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 2472.7446
Zero-point vibrational energy (Hartree): 0.180769
Internal energy at 0 K (Hartree): -387.041099
Internal energy at 298.15 K (Hartree): -387.030478
Enthalpy at 298.15 K (Hartree): -387.029534
Free energy at 298.15 K (Hartree): -387.0794
Heat capacity at 298.15 K (cal/mol K): 36.956
Atomization energy at 0 K (kcal/mol): -2007.443961612
Atomization energy at 298.15 K (kcal/mol): -2019.443816219
Atomization enthalpy at 298.15 K (kcal/mol): -2031.298716247
Atomization free energy at 298.15 K (kcal/mol): -1868.852323872