Molecule SMILES: CC#CC1C=CC2OC12
Rotational constants A, B, C (GHz): 3.96908, 0.9718, 0.8765
Dipole moment mu (Debye): 1.5707
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1366.4824
Zero-point vibrational energy (Hartree): 0.135208
Internal energy at 0 K (Hartree): -384.646866
Internal energy at 298.15 K (Hartree): -384.638319
Enthalpy at 298.15 K (Hartree): -384.637375
Free energy at 298.15 K (Hartree): -384.682436
Heat capacity at 298.15 K (cal/mol K): 30.768
Atomization energy at 0 K (kcal/mol): -1760.7444458431
Atomization energy at 298.15 K (kcal/mol): -1770.4915431401
Atomization enthalpy at 298.15 K (kcal/mol): -1779.974459148
Atomization free energy at 298.15 K (kcal/mol): -1647.1810045681