Molecule SMILES: CCC1OC1(C)C#CC
Rotational constants A, B, C (GHz): 3.56268, 0.74396, 0.67647
Dipole moment mu (Debye): 1.8303
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1784.2545
Zero-point vibrational energy (Hartree): 0.178613
Internal energy at 0 K (Hartree): -387.060313
Internal energy at 298.15 K (Hartree): -387.049163
Enthalpy at 298.15 K (Hartree): -387.048219
Free energy at 298.15 K (Hartree): -387.098379
Heat capacity at 298.15 K (cal/mol K): 38.656
Atomization energy at 0 K (kcal/mol): -2019.5009195381
Atomization energy at 298.15 K (kcal/mol): -2031.168821884
Atomization enthalpy at 298.15 K (kcal/mol): -2043.023721912
Atomization free energy at 298.15 K (kcal/mol): -1880.761817183