Molecule SMILES: CCC(C)OC(C)C#C
Rotational constants A, B, C (GHz): 1.94685, 1.08051, 0.92824
Dipole moment mu (Debye): 0.8479
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1480.3994
Zero-point vibrational energy (Hartree): 0.201408
Internal energy at 0 K (Hartree): -388.262392
Internal energy at 298.15 K (Hartree): -388.250947
Enthalpy at 298.15 K (Hartree): -388.250002
Free energy at 298.15 K (Hartree): -388.299635
Heat capacity at 298.15 K (cal/mol K): 41.303
Atomization energy at 0 K (kcal/mol): -2145.964690835
Atomization energy at 298.15 K (kcal/mol): -2159.2245835141
Atomization enthalpy at 298.15 K (kcal/mol): -2172.264848043
Atomization free energy at 298.15 K (kcal/mol): -1993.3381868011