Molecule SMILES: CC#CC(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.67691, 1.01128, 0.8184
Dipole moment mu (Debye): 1.5612
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1486.8329
Zero-point vibrational energy (Hartree): 0.17934
Internal energy at 0 K (Hartree): -387.055245
Internal energy at 298.15 K (Hartree): -387.044488
Enthalpy at 298.15 K (Hartree): -387.043544
Free energy at 298.15 K (Hartree): -387.092413
Heat capacity at 298.15 K (cal/mol K): 38.81
Atomization energy at 0 K (kcal/mol): -2016.3207039261
Atomization energy at 298.15 K (kcal/mol): -2028.2352173091
Atomization enthalpy at 298.15 K (kcal/mol): -2040.090117337
Atomization free energy at 298.15 K (kcal/mol): -1877.0180984891