Molecule SMILES: CC#CC1=CC2OC2C1
Rotational constants A, B, C (GHz): 5.92834, 0.7774, 0.72972
Dipole moment mu (Debye): 2.2279
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1562.5707
Zero-point vibrational energy (Hartree): 0.135252
Internal energy at 0 K (Hartree): -384.662188
Internal energy at 298.15 K (Hartree): -384.653639
Enthalpy at 298.15 K (Hartree): -384.652695
Free energy at 298.15 K (Hartree): -384.697321
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1770.3591387411
Atomization energy at 298.15 K (kcal/mol): -1780.1049810201
Atomization enthalpy at 298.15 K (kcal/mol): -1789.587897028
Atomization free energy at 298.15 K (kcal/mol): -1656.5214760331