Molecule SMILES: CC(C)OCC(C)C#C
Rotational constants A, B, C (GHz): 3.46203, 0.69903, 0.66757
Dipole moment mu (Debye): 1.0881
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1819.8515
Zero-point vibrational energy (Hartree): 0.201525
Internal energy at 0 K (Hartree): -388.262946
Internal energy at 298.15 K (Hartree): -388.251467
Enthalpy at 298.15 K (Hartree): -388.250523
Free energy at 298.15 K (Hartree): -388.300521
Heat capacity at 298.15 K (cal/mol K): 41.208
Atomization energy at 0 K (kcal/mol): -2146.312330821
Atomization energy at 298.15 K (kcal/mol): -2159.550888194
Atomization enthalpy at 298.15 K (kcal/mol): -2172.591780232
Atomization free energy at 298.15 K (kcal/mol): -1993.894159775