Molecule SMILES: CCC1(CCO1)C#CC
Rotational constants A, B, C (GHz): 2.11234, 1.15541, 0.87675
Dipole moment mu (Debye): 1.7093
Isotropic polarizability alpha (Bohr^3): 88.0
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1454.0834
Zero-point vibrational energy (Hartree): 0.18012
Internal energy at 0 K (Hartree): -387.055937
Internal energy at 298.15 K (Hartree): -387.045406
Enthalpy at 298.15 K (Hartree): -387.044462
Free energy at 298.15 K (Hartree): -387.092966
Heat capacity at 298.15 K (cal/mol K): 36.859
Atomization energy at 0 K (kcal/mol): -2016.754940154
Atomization energy at 298.15 K (kcal/mol): -2028.8112705711
Atomization enthalpy at 298.15 K (kcal/mol): -2040.666170599
Atomization free energy at 298.15 K (kcal/mol): -1877.365110966