Molecule SMILES: C#CC12OCC3C1CC23
Rotational constants A, B, C (GHz): 3.02664, 1.78453, 1.30578
Dipole moment mu (Debye): 1.7747
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 972.4031
Zero-point vibrational energy (Hartree): 0.13664
Internal energy at 0 K (Hartree): -384.608485
Internal energy at 298.15 K (Hartree): -384.601519
Enthalpy at 298.15 K (Hartree): -384.600575
Free energy at 298.15 K (Hartree): -384.639559
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1736.660022914
Atomization energy at 298.15 K (kcal/mol): -1747.39921194
Atomization enthalpy at 298.15 K (kcal/mol): -1756.882127948
Atomization free energy at 298.15 K (kcal/mol): -1620.275301175