Molecule SMILES: CC1(C)C2OC(C#C)C12
Rotational constants A, B, C (GHz): 3.00932, 1.29765, 1.11491
Dipole moment mu (Debye): 1.7338
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1164.8299
Zero-point vibrational energy (Hartree): 0.156636
Internal energy at 0 K (Hartree): -385.811985
Internal energy at 298.15 K (Hartree): -385.802986
Enthalpy at 298.15 K (Hartree): -385.802041
Free energy at 298.15 K (Hartree): -385.845111
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -1864.0154845
Atomization energy at 298.15 K (kcal/mol): -1875.256053217
Atomization enthalpy at 298.15 K (kcal/mol): -1885.924333726
Atomization free energy at 298.15 K (kcal/mol): -1735.547449457