Molecule SMILES: C#CC1(CC1)C2COC2
Rotational constants A, B, C (GHz): 2.47827, 1.33578, 1.07844
Dipole moment mu (Debye): 2.2677
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1190.3519
Zero-point vibrational energy (Hartree): 0.1582
Internal energy at 0 K (Hartree): -385.816971
Internal energy at 298.15 K (Hartree): -385.808134
Enthalpy at 298.15 K (Hartree): -385.80719
Free energy at 298.15 K (Hartree): -385.850892
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1867.1442443741
Atomization energy at 298.15 K (kcal/mol): -1878.4864695491
Atomization enthalpy at 298.15 K (kcal/mol): -1889.155377567
Atomization free energy at 298.15 K (kcal/mol): -1739.1750789861