Molecule SMILES: CC1OC1C#CC#C
Rotational constants A, B, C (GHz): 5.8453, 0.91842, 0.83704
Dipole moment mu (Debye): 1.7749
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1320.6182
Zero-point vibrational energy (Hartree): 0.104298
Internal energy at 0 K (Hartree): -345.329797
Internal energy at 298.15 K (Hartree): -345.321508
Enthalpy at 298.15 K (Hartree): -345.320564
Free energy at 298.15 K (Hartree): -345.362809
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1465.971465584
Atomization energy at 298.15 K (kcal/mol): -1473.214174462
Atomization enthalpy at 298.15 K (kcal/mol): -1480.918729964
Atomization free energy at 298.15 K (kcal/mol): -1373.300936464