Molecule SMILES: CC1(O)C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.86995, 1.57152, 1.10949
Dipole moment mu (Debye): 1.4218
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1161.3594
Zero-point vibrational energy (Hartree): 0.131288
Internal energy at 0 K (Hartree): -384.609388
Internal energy at 298.15 K (Hartree): -384.599584
Enthalpy at 298.15 K (Hartree): -384.59864
Free energy at 298.15 K (Hartree): -384.643421
Heat capacity at 298.15 K (cal/mol K): 36.943
Atomization energy at 0 K (kcal/mol): -1737.2266635411
Atomization energy at 298.15 K (kcal/mol): -1746.184982025
Atomization enthalpy at 298.15 K (kcal/mol): -1755.667898033
Atomization free energy at 298.15 K (kcal/mol): -1622.698740933