Molecule SMILES: CCC(CCO)CC#C
Rotational constants A, B, C (GHz): 1.94146, 0.87863, 0.64494
Dipole moment mu (Debye): 1.0815
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1775.1563
Zero-point vibrational energy (Hartree): 0.202562
Internal energy at 0 K (Hartree): -388.257958
Internal energy at 298.15 K (Hartree): -388.246466
Enthalpy at 298.15 K (Hartree): -388.245522
Free energy at 298.15 K (Hartree): -388.295611
Heat capacity at 298.15 K (cal/mol K): 40.904
Atomization energy at 0 K (kcal/mol): -2143.182315929
Atomization energy at 298.15 K (kcal/mol): -2156.4127156851
Atomization enthalpy at 298.15 K (kcal/mol): -2169.453607723
Atomization free energy at 298.15 K (kcal/mol): -1990.8130905851