Molecule SMILES: CC1(CO1)C#CC#C
Rotational constants A, B, C (GHz): 5.97806, 0.93635, 0.86012
Dipole moment mu (Debye): 1.7587
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1297.6829
Zero-point vibrational energy (Hartree): 0.103983
Internal energy at 0 K (Hartree): -345.328876
Internal energy at 298.15 K (Hartree): -345.320551
Enthalpy at 298.15 K (Hartree): -345.319607
Free energy at 298.15 K (Hartree): -345.361723
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1465.393529795
Atomization energy at 298.15 K (kcal/mol): -1472.6136483491
Atomization enthalpy at 298.15 K (kcal/mol): -1480.318203851
Atomization free energy at 298.15 K (kcal/mol): -1372.61946169