Molecule SMILES: COC1CC1CC#CC
Rotational constants A, B, C (GHz): 5.04717, 0.60028, 0.58279
Dipole moment mu (Debye): 1.1647
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1999.2402
Zero-point vibrational energy (Hartree): 0.179643
Internal energy at 0 K (Hartree): -387.04131
Internal energy at 298.15 K (Hartree): -387.030447
Enthalpy at 298.15 K (Hartree): -387.029503
Free energy at 298.15 K (Hartree): -387.079797
Heat capacity at 298.15 K (cal/mol K): 37.334
Atomization energy at 0 K (kcal/mol): -2007.5763660111
Atomization energy at 298.15 K (kcal/mol): -2019.4243634401
Atomization enthalpy at 298.15 K (kcal/mol): -2031.279263468
Atomization free energy at 298.15 K (kcal/mol): -1869.1014449451