Molecule SMILES: CC#CC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.89514, 0.95125, 0.90733
Dipole moment mu (Debye): 1.8045
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1342.2316
Zero-point vibrational energy (Hartree): 0.134835
Internal energy at 0 K (Hartree): -384.59611
Internal energy at 298.15 K (Hartree): -384.587982
Enthalpy at 298.15 K (Hartree): -384.587038
Free energy at 298.15 K (Hartree): -384.630248
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1728.8945990391
Atomization energy at 298.15 K (kcal/mol): -1738.9046226071
Atomization enthalpy at 298.15 K (kcal/mol): -1748.387538615
Atomization free energy at 298.15 K (kcal/mol): -1614.4325648761