Molecule SMILES: CCC1(CC1O)C#CC
Rotational constants A, B, C (GHz): 2.16435, 1.02015, 0.7958
Dipole moment mu (Debye): 1.3924
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1550.3798
Zero-point vibrational energy (Hartree): 0.179295
Internal energy at 0 K (Hartree): -387.055801
Internal energy at 298.15 K (Hartree): -387.044784
Enthalpy at 298.15 K (Hartree): -387.04384
Free energy at 298.15 K (Hartree): -387.093622
Heat capacity at 298.15 K (cal/mol K): 38.925
Atomization energy at 0 K (kcal/mol): -2016.66959893
Atomization energy at 298.15 K (kcal/mol): -2028.4209599731
Atomization enthalpy at 298.15 K (kcal/mol): -2040.275860001
Atomization free energy at 298.15 K (kcal/mol): -1877.77675687