Molecule SMILES: C#CC12CC(O1)C1OC21
Rotational constants A, B, C (GHz): 3.42139, 1.57213, 1.3298
Dipole moment mu (Debye): 3.1325
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 952.4308
Zero-point vibrational energy (Hartree): 0.111992
Internal energy at 0 K (Hartree): -420.519529
Internal energy at 298.15 K (Hartree): -420.512745
Enthalpy at 298.15 K (Hartree): -420.511801
Free energy at 298.15 K (Hartree): -420.550519
Heat capacity at 298.15 K (cal/mol K): 27.674
Atomization energy at 0 K (kcal/mol): -1544.506099461
Atomization energy at 298.15 K (kcal/mol): -1553.5817621281
Atomization enthalpy at 298.15 K (kcal/mol): -1561.878686126
Atomization free energy at 298.15 K (kcal/mol): -1441.1836050661