Molecule SMILES: CCC1(OC1C)C#CC
Rotational constants A, B, C (GHz): 2.22518, 1.02301, 0.78936
Dipole moment mu (Debye): 1.8681
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1570.4526
Zero-point vibrational energy (Hartree): 0.17868
Internal energy at 0 K (Hartree): -387.060285
Internal energy at 298.15 K (Hartree): -387.04917
Enthalpy at 298.15 K (Hartree): -387.048226
Free energy at 298.15 K (Hartree): -387.09809
Heat capacity at 298.15 K (cal/mol K): 38.657
Atomization energy at 0 K (kcal/mol): -2019.4833492861
Atomization energy at 298.15 K (kcal/mol): -2031.173214447
Atomization enthalpy at 298.15 K (kcal/mol): -2043.028114475
Atomization free energy at 298.15 K (kcal/mol): -1880.580467082