Molecule SMILES: COC(C)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.07249, 1.31274, 0.85064
Dipole moment mu (Debye): 1.3724
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1370.3178
Zero-point vibrational energy (Hartree): 0.154064
Internal energy at 0 K (Hartree): -385.806862
Internal energy at 298.15 K (Hartree): -385.795998
Enthalpy at 298.15 K (Hartree): -385.795054
Free energy at 298.15 K (Hartree): -385.843248
Heat capacity at 298.15 K (cal/mol K): 38.698
Atomization energy at 0 K (kcal/mol): -1860.8007558931
Atomization energy at 298.15 K (kcal/mol): -1870.871020325
Atomization enthalpy at 298.15 K (kcal/mol): -1881.539928343
Atomization free energy at 298.15 K (kcal/mol): -1734.3784001901