Molecule SMILES: CC#CC(C)C(O)C#C
Rotational constants A, B, C (GHz): 3.46789, 0.82241, 0.68784
Dipole moment mu (Debye): 1.2068
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1643.9026
Zero-point vibrational energy (Hartree): 0.154669
Internal energy at 0 K (Hartree): -385.829285
Internal energy at 298.15 K (Hartree): -385.818016
Enthalpy at 298.15 K (Hartree): -385.817072
Free energy at 298.15 K (Hartree): -385.867095
Heat capacity at 298.15 K (cal/mol K): 39.119
Atomization energy at 0 K (kcal/mol): -1874.8713902001
Atomization energy at 298.15 K (kcal/mol): -1884.6875134871
Atomization enthalpy at 298.15 K (kcal/mol): -1895.356421505
Atomization free energy at 298.15 K (kcal/mol): -1749.3426073131