Molecule SMILES: CC1(C)OC2C(C#C)C12
Rotational constants A, B, C (GHz): 3.06972, 1.36513, 1.14168
Dipole moment mu (Debye): 1.7797
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1133.8737
Zero-point vibrational energy (Hartree): 0.156337
Internal energy at 0 K (Hartree): -385.820052
Internal energy at 298.15 K (Hartree): -385.81106
Enthalpy at 298.15 K (Hartree): -385.810116
Free energy at 298.15 K (Hartree): -385.853083
Heat capacity at 298.15 K (cal/mol K): 34.996
Atomization energy at 0 K (kcal/mol): -1869.077599603
Atomization energy at 298.15 K (kcal/mol): -1880.322560883
Atomization enthalpy at 298.15 K (kcal/mol): -1890.991468901
Atomization free energy at 298.15 K (kcal/mol): -1740.549951205