Molecule SMILES: CC(OC(C)C#C)C#C
Rotational constants A, B, C (GHz): 2.40631, 0.9732, 0.89881
Dipole moment mu (Debye): 1.2153
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1436.044
Zero-point vibrational energy (Hartree): 0.154032
Internal energy at 0 K (Hartree): -385.811934
Internal energy at 298.15 K (Hartree): -385.80124
Enthalpy at 298.15 K (Hartree): -385.800296
Free energy at 298.15 K (Hartree): -385.848265
Heat capacity at 298.15 K (cal/mol K): 38.651
Atomization energy at 0 K (kcal/mol): -1863.9834815411
Atomization energy at 298.15 K (kcal/mol): -1874.160422503
Atomization enthalpy at 298.15 K (kcal/mol): -1884.829330521
Atomization free energy at 298.15 K (kcal/mol): -1737.526612843