Molecule SMILES: CC1CC2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.38103, 1.64209, 1.16577
Dipole moment mu (Debye): 1.8193
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1103.2954
Zero-point vibrational energy (Hartree): 0.158295
Internal energy at 0 K (Hartree): -385.81722
Internal energy at 298.15 K (Hartree): -385.808723
Enthalpy at 298.15 K (Hartree): -385.807779
Free energy at 298.15 K (Hartree): -385.850559
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1867.3004941151
Atomization energy at 298.15 K (kcal/mol): -1878.85607235
Atomization enthalpy at 298.15 K (kcal/mol): -1889.524980368
Atomization free energy at 298.15 K (kcal/mol): -1738.966118489