Molecule SMILES: CCC#CC1(CC1)CO
Rotational constants A, B, C (GHz): 2.51472, 0.84124, 0.7158
Dipole moment mu (Debye): 1.7942
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1700.4706
Zero-point vibrational energy (Hartree): 0.180787
Internal energy at 0 K (Hartree): -387.053696
Internal energy at 298.15 K (Hartree): -387.04318
Enthalpy at 298.15 K (Hartree): -387.042235
Free energy at 298.15 K (Hartree): -387.090589
Heat capacity at 298.15 K (cal/mol K): 37.68
Atomization energy at 0 K (kcal/mol): -2015.3486924851
Atomization energy at 298.15 K (kcal/mol): -2027.4144355371
Atomization enthalpy at 298.15 K (kcal/mol): -2039.268708056
Atomization free energy at 298.15 K (kcal/mol): -1875.8735220731