Molecule SMILES: CC(C)(C#CC#C)OC
Rotational constants A, B, C (GHz): 3.66647, 0.72844, 0.70343
Dipole moment mu (Debye): 1.859
Isotropic polarizability alpha (Bohr^3): 94.93
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1690.5223
Zero-point vibrational energy (Hartree): 0.154256
Internal energy at 0 K (Hartree): -385.826533
Internal energy at 298.15 K (Hartree): -385.815643
Enthalpy at 298.15 K (Hartree): -385.814699
Free energy at 298.15 K (Hartree): -385.862883
Heat capacity at 298.15 K (cal/mol K): 39.07
Atomization energy at 0 K (kcal/mol): -1873.144485432
Atomization energy at 298.15 K (kcal/mol): -1883.1984346301
Atomization enthalpy at 298.15 K (kcal/mol): -1893.867342648
Atomization free energy at 298.15 K (kcal/mol): -1746.6995394051